votca::xtp::Anderson Class Reference

Anderson mixing as convergence acceleration in SCF/fixed point problems. More...

#include <anderson_mixing.h>

Collaboration diagram for votca::xtp::Anderson:

Public Member Functions
const Eigen::VectorXd	MixHistory ()
void	UpdateOutput (const Eigen::VectorXd &newOutput)
void	UpdateInput (const Eigen::VectorXd &newInput)
void	Configure (const Index order, const double alpha)

Private Attributes
std::vector< Eigen::VectorXd >	input_
std::vector< Eigen::VectorXd >	output_
double	alpha_ = 0.7
Index	order_ = 25

Detailed Description

Anderson mixing as convergence acceleration in SCF/fixed point problems.

Keeps a history of input and output solution vectors during a self-consistent fixed-point procedure and determines a new solution from an optimized mixing. Requires specification of the order of the method (maximum history to take) and a mixing parameter.

B. Baumeier, Diploma Thesis, Appendix C (2005)

I. Ramiere and T. Helfer, Iterative Residual-Based Vector Methods to Accelerate Fixed Point Iterations, Comput. Math. Appl. 70, 2210 (2015)

Definition at line 46 of file anderson_mixing.h.

Member Function Documentation

Configure()

void votca::xtp::Anderson::Configure	(	const Index	order,
		const double	alpha
	)

Definition at line 29 of file anderson_mixing.cc.

MixHistory()

const Eigen::VectorXd votca::xtp::Anderson::MixHistory

(

)

Definition at line 52 of file anderson_mixing.cc.

UpdateInput()

void votca::xtp::Anderson::UpdateInput

(

const Eigen::VectorXd &

newInput

)

Definition at line 44 of file anderson_mixing.cc.

UpdateOutput()

void votca::xtp::Anderson::UpdateOutput

(

const Eigen::VectorXd &

newOutput

)

Definition at line 34 of file anderson_mixing.cc.

Member Data Documentation

alpha_

double votca::xtp::Anderson::alpha_ = 0.7

private

Definition at line 58 of file anderson_mixing.h.

input_

std::vector<Eigen::VectorXd> votca::xtp::Anderson::input_

private

Definition at line 55 of file anderson_mixing.h.

order_

Index votca::xtp::Anderson::order_ = 25

private

Definition at line 59 of file anderson_mixing.h.

output_

std::vector<Eigen::VectorXd> votca::xtp::Anderson::output_

private

Definition at line 56 of file anderson_mixing.h.

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

• xtp/include/votca/xtp/anderson_mixing.h
• xtp/src/libxtp/anderson_mixing.cc