Pulay mixing to optimize self-consistent field optimization More...

#include <Pulay.h>

Public Member Functions
	Pulay (const PulayParams &pp)

double	minimize (double Eprev=+DBL_MAX, std::vector< string > extraNames=std::vector< string >(), std::vector< double > extraThresh=std::vector< double >())
	Minimize energy using a self-consistent iteration. More...

void	loadState (const char *filename)
	Load the state from a single binary file.

void	saveState (const char *filename) const
	Save the state to a single binary file.

void	clearState ()
	remove past variables and residuals

virtual double	sync (double x) const
	Override to synchronize scalars over MPI processes (if the same minimization is happening in sync over many processes)

Protected Member Functions
virtual double	cycle (double dEprev, std::vector< double > &extraValues)=0
	Single cycle of the self-consistency loop. In each subsequent cycle, Pulay will try to zero the difference between getVariable() before and after the cycle. The implementation should only do the work of computing the updated variable; debug printing and I/O, if any, should occur in report() instead. More...

virtual void	report (int iter)
	Override to perform optional reporting.

virtual void	axpy (double alpha, const Variable &X, Variable &Y) const =0
	Scaled accumulate on variable.

virtual double	dot (const Variable &X, const Variable &Y) const =0
	Euclidean dot product. Metric applied separately for efficiency.

virtual size_t	variableSize () const =0
	Number of bytes per variable.

virtual void	readVariable (Variable &, FILE *) const =0
	Read variable from stream.

virtual void	writeVariable (const Variable &, FILE *) const =0

virtual Variable	getVariable () const =0
	Write variable to stream. More...

virtual void	setVariable (const Variable &)=0
	Set the state of system to specified variable.

virtual Variable	precondition (const Variable &) const =0
	Apply preconditioner to variable/residual.

virtual Variable	applyMetric (const Variable &) const =0
	Apply metric to variable/residual.

Detailed Description

template<typename Variable>
class Pulay< Variable >

Pulay mixing to optimize self-consistent field optimization

Member Function Documentation

template<typename Variable>

virtual double Pulay< Variable >::cycle	(	double	dEprev,
		std::vector< double > &	extraValues
	)

protectedpure virtual

Single cycle of the self-consistency loop. In each subsequent cycle, Pulay will try to zero the difference between getVariable() before and after the cycle. The implementation should only do the work of computing the updated variable; debug printing and I/O, if any, should occur in report() instead.

Parameters

dEprev	energy change at previous cycle, which may be used to adjust accuracy of any inner optimizations
extraValues	Specify the values of any extra convergence parameters specified in minimize()

Returns: Energy at end of cycle

Implemented in NonlinearPCM, and SCF.

template<typename Variable>

virtual Variable Pulay< Variable >::getVariable ( ) const

protectedpure virtual

Write variable to stream.

Get the current variable from state of system

Implemented in NonlinearPCM, and SCF.

template<typename Variable>

double Pulay< Variable >::minimize	(	double	Eprev = `+DBL_MAX`,
		std::vector< string >	extraNames = `std::vector< string >()`,
		std::vector< double >	extraThresh = `std::vector< double >()`
	)

Minimize energy using a self-consistent iteration.

Parameters

Eprev	Initial energy (optional)
extraNames	Names of extra convergence parameters to report and check every cycle
extraThresh	Thresholds for each extra convergence parameter

Returns: Energy at final cycle

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

core/Pulay.h

Public Member Functions

Protected Member Functions

Detailed Description

template<typename Variable> class Pulay< Variable >

Member Function Documentation

template<typename Variable>
class Pulay< Variable >