Interface SCFProvider

All Superinterfaces:

AlgorithmProvider

All Known Implementing Classes:

MulticoreSCFProvider

public interface SCFProvider
extends AlgorithmProvider

Interface for Hartree-Fock Self-Consistent Field (SCF) providers.

Since:

1.2

Author:

Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

Method Summary

Modifier and Type	Method	Description
void	computeFockMatrix(double[] densityMatrix, double[] oneElectronIntegrals, double[] twoElectronIntegrals, double[] fockMatrix, int n)
void	computeFockMatrix(float[] densityMatrix, float[] oneElectronIntegrals, float[] twoElectronIntegrals, float[] fockMatrix, int n)
void	computeFockMatrix(Real[] densityMatrix, Real[] oneElectronIntegrals, Real[] twoElectronIntegrals, Real[] fockMatrix, int n)
default String	getAlgorithmType()	Returns the unique category of the algorithm.
default String	getName()

Methods inherited from interface AlgorithmProvider

description, getMetadata, getPriority, isAvailable, score, shutdown

Method Details

computeFockMatrix

void computeFockMatrix(float[] densityMatrix,
 float[] oneElectronIntegrals,
 float[] twoElectronIntegrals,
 float[] fockMatrix,
 int n)

computeFockMatrix

void computeFockMatrix(double[] densityMatrix,
 double[] oneElectronIntegrals,
 double[] twoElectronIntegrals,
 double[] fockMatrix,
 int n)

computeFockMatrix

void computeFockMatrix(Real[] densityMatrix,
 Real[] oneElectronIntegrals,
 Real[] twoElectronIntegrals,
 Real[] fockMatrix,
 int n)

getName

default String getName()

Specified by:

getName in interface AlgorithmProvider

getAlgorithmType

default String getAlgorithmType()

Description copied from interface: AlgorithmProvider

Returns the unique category of the algorithm.

Specified by:

getAlgorithmType in interface AlgorithmProvider