dftfe::dispersionCorrection Class Reference

Calculates dispersion correction to energy, force and stress. More...

#include <dftd.h>

Public Member Functions
	dispersionCorrection (const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &interpool_comm, const MPI_Comm &interBandGroupComm, const dftParameters &dftParams)
	Constructor.
void	computeDispresionCorrection (const std::vector< std::vector< double > > &atomLocations, const std::vector< std::vector< double > > &d_domainBoundingVectors)
double	getEnergyCorrection () const
double	getForceCorrection (dftfe::Int atomNo, dftfe::Int dim) const
double	getStressCorrection (dftfe::Int dim1, dftfe::Int dim2) const

Private Member Functions
void	initDispersionCorrection (const std::vector< std::vector< double > > &atomLocations, const std::vector< std::vector< double > > &d_domainBoundingVectors)
void	computeDFTDCorrection ()

Private Attributes
int	d_natoms
double	d_energyDispersion
std::vector< double >	d_forceDispersion
std::array< double, 9 >	d_stressDispersion
std::vector< double >	d_atomCoordinates
std::vector< int >	d_atomicNumbers
std::array< double, 9 >	d_latticeVectors
const MPI_Comm	mpi_communicator_global
const MPI_Comm	mpi_communicator_domain
const MPI_Comm	interpoolcomm
const MPI_Comm	interBandGroupComm
const dftParameters &	d_dftParams

Detailed Description

Calculates dispersion correction to energy, force and stress.

Author

Nikhil Kodali

Constructor & Destructor Documentation

dispersionCorrection()

dftfe::dispersionCorrection::dispersionCorrection	(	const MPI_Comm &	mpi_comm_parent,
		const MPI_Comm &	mpi_comm_domain,
		const MPI_Comm &	interpool_comm,
		const MPI_Comm &	interBandGroupComm,
		const dftParameters &	dftParams )

Constructor.

Member Function Documentation

computeDFTDCorrection()

void dftfe::dispersionCorrection::computeDFTDCorrection ( )

private

computeDispresionCorrection()

void dftfe::dispersionCorrection::computeDispresionCorrection	(	const std::vector< std::vector< double > > &	atomLocations,
		const std::vector< std::vector< double > > &	d_domainBoundingVectors )

Wrapper function for various dispersion corrections to energy, force and stress.

Parameters

atomLocations
d_domainBoundingVectors

getEnergyCorrection()

double dftfe::dispersionCorrection::getEnergyCorrection

(

)

const

getForceCorrection()

double dftfe::dispersionCorrection::getForceCorrection	(	dftfe::Int	atomNo,
		dftfe::Int	dim ) const

getStressCorrection()

double dftfe::dispersionCorrection::getStressCorrection	(	dftfe::Int	dim1,
		dftfe::Int	dim2 ) const

initDispersionCorrection()

void dftfe::dispersionCorrection::initDispersionCorrection ( const std::vector< std::vector< double > > & atomLocations, const std::vector< std::vector< double > > & d_domainBoundingVectors )

private

Member Data Documentation

d_atomCoordinates

std::vector<double> dftfe::dispersionCorrection::d_atomCoordinates

private

d_atomicNumbers

std::vector<int> dftfe::dispersionCorrection::d_atomicNumbers

private

d_dftParams

const dftParameters& dftfe::dispersionCorrection::d_dftParams

private

d_energyDispersion

double dftfe::dispersionCorrection::d_energyDispersion

private

d_forceDispersion

std::vector<double> dftfe::dispersionCorrection::d_forceDispersion

private

d_latticeVectors

std::array<double, 9> dftfe::dispersionCorrection::d_latticeVectors

private

d_natoms

int dftfe::dispersionCorrection::d_natoms

private

d_stressDispersion

std::array<double, 9> dftfe::dispersionCorrection::d_stressDispersion

private

interBandGroupComm

const MPI_Comm dftfe::dispersionCorrection::interBandGroupComm

private

interpoolcomm

const MPI_Comm dftfe::dispersionCorrection::interpoolcomm

private

mpi_communicator_domain

const MPI_Comm dftfe::dispersionCorrection::mpi_communicator_domain

private

mpi_communicator_global

const MPI_Comm dftfe::dispersionCorrection::mpi_communicator_global

private

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

• workspace/include/dftd.h