SCF Class Reference

Self-Consistent Field method for converging electronic state. More...

#include <SCF.h>

Inheritance diagram for SCF:

Public Member Functions
	SCF (Everything &e)
void	minimize ()
	Minimizes residual to achieve self-consistency.
Public Member Functions inherited from Pulay< SCFvariable >
	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

Static Public Member Functions
static double	eigDiffRMS (const std::vector< diagMatrix > &, const std::vector< diagMatrix > &, const Everything &e)
	weigted RMS difference between two sets of eigenvalues

Protected Member Functions
double	sync (double x) const
	Override to synchronize scalars over MPI processes (if the same minimization is happening in sync over many processes)
double	cycle (double dEprev, std::vector< double > &extraValues)
	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...
void	report (int iter)
	Override to perform optional reporting.
void	axpy (double alpha, const SCFvariable &X, SCFvariable &Y) const
	Scaled accumulate on variable.
double	dot (const SCFvariable &X, const SCFvariable &Y) const
	Euclidean dot product. Metric applied separately for efficiency.
size_t	variableSize () const
	Number of bytes per variable.
void	readVariable (SCFvariable &, FILE *) const
	Read variable from stream.
void	writeVariable (const SCFvariable &, FILE *) const
SCFvariable	getVariable () const
	Write variable to stream. More...
void	setVariable (const SCFvariable &)
	Set the state of system to specified variable.
SCFvariable	precondition (const SCFvariable &) const
	Apply preconditioner to variable/residual.
SCFvariable	applyMetric (const SCFvariable &) const
	Apply metric to variable/residual.
Protected Member Functions inherited from Pulay< SCFvariable >
virtual SCFvariable	getResidual () const
	Get the current residual from state of system (override if not an SCF)

Detailed Description

Self-Consistent Field method for converging electronic state.

Member Function Documentation

cycle()

double SCF::cycle ( double  dEprev, std::vector< double > &  extraValues  )

protectedvirtual

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

Implements Pulay< SCFvariable >.

getVariable()

SCFvariable SCF::getVariable ( ) const

protectedvirtual

Write variable to stream.

Get the current variable from state of system

Implements Pulay< SCFvariable >.

---

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

• electronic/SCF.h