psi::VBase Class Reference

#include <v.h>

Inheritance diagram for psi::VBase:

Public Member Functions
	VBase (std::shared_ptr< SuperFunctional > functional, std::shared_ptr< BasisSet > primary, Options &options)
virtual	~VBase ()
std::shared_ptr< BasisSet >	basis () const
std::shared_ptr< SuperFunctional >	functional () const
std::vector< std::shared_ptr < PointFunctions > >	properties () const
std::shared_ptr< DFTGrid >	grid () const
std::shared_ptr< BlockOPoints >	get_block (int block)
size_t	nblocks ()
std::map< std::string, double > &	quadrature_values ()
void	set_D (std::vector< SharedMatrix > Dvec)
const std::vector< SharedMatrix > &	Dao () const
void	set_grac_shift (double value)
virtual void	compute_V (std::vector< SharedMatrix > ret)
	Throws by default. More...
virtual void	compute_Vx (std::vector< SharedMatrix > Dx, std::vector< SharedMatrix > ret)
virtual SharedMatrix	compute_gradient ()
virtual SharedMatrix	compute_hessian ()
void	set_print (int print)
void	set_debug (int debug)
virtual void	initialize ()
virtual void	finalize ()
virtual void	print_header () const

Static Public Member Functions
static std::shared_ptr< VBase >	build_V (std::shared_ptr< BasisSet > primary, std::shared_ptr< SuperFunctional > functional, Options &options, const std::string &type="RV")

Protected Member Functions
double	vv10_nlc (SharedMatrix D, SharedMatrix ret)
void	common_init ()
	Set things up. More...

Protected Attributes
int	debug_
	Debug flag. More...
int	print_
	Print flag. More...
int	num_threads_
	Number of threads. More...
int	nbf_
	Number of basis functions;. More...
double	v2_rho_cutoff_
	Rho threshold for the second derivative;. More...
double	vv10_rho_cutoff_
	VV10 interior kernel threshold. More...
Options &	options_
	Options object, used to build grid. More...
std::shared_ptr< BasisSet >	primary_
	Basis set used in the integration. More...
std::shared_ptr< SuperFunctional >	functional_
	Desired superfunctional kernal. More...
std::vector< std::shared_ptr < SuperFunctional > >	functional_workers_
	Desired superfunctional kernal. More...
std::vector< std::shared_ptr < PointFunctions > >	point_workers_
	Point function computer (densities, gammas, basis values) More...
std::shared_ptr< DFTGrid >	grid_
	Integration grid, built by KSPotential. More...
std::map< std::string, double >	quad_values_
	Quadrature values obtained during integration. More...
SharedMatrix	AO2USO_
	AO2USO matrix (if not C1) More...
SharedMatrix	USO2AO_
std::vector< SharedMatrix >	D_AO_
	Vector of C1 D matrices (built by USO2AO) More...
bool	grac_initialized_

Detailed Description

Class VBase

Class to compute KS-V matrices and K-matrix-vector products

Constructor & Destructor Documentation

psi::VBase::VBase	(	std::shared_ptr< SuperFunctional >	functional,
		std::shared_ptr< BasisSet >	primary,
		Options &	options
	)

psi::VBase::~VBase ( )

virtual

Member Function Documentation

std::shared_ptr<BasisSet> psi::VBase::basis ( ) const

inline

std::shared_ptr< VBase > psi::VBase::build_V ( std::shared_ptr< BasisSet >  primary, std::shared_ptr< SuperFunctional >  functional, Options &  options, const std::string &  type = "RV"  )

static

void psi::VBase::common_init ( void  )

protected

Set things up.

SharedMatrix psi::VBase::compute_gradient ( )

virtual

Reimplemented in psi::UV, and psi::RV.

SharedMatrix psi::VBase::compute_hessian ( )

virtual

Reimplemented in psi::RV.

void psi::VBase::compute_V ( std::vector< SharedMatrix >  ret )

virtual

Throws by default.

Reimplemented in psi::UV, and psi::RV.

void psi::VBase::compute_Vx ( std::vector< SharedMatrix >  Dx, std::vector< SharedMatrix >  ret  )

virtual

Reimplemented in psi::UV, and psi::RV.

const std::vector<SharedMatrix>& psi::VBase::Dao ( ) const

inline

void psi::VBase::finalize ( )

virtual

Reimplemented in psi::UV, and psi::RV.

std::shared_ptr<SuperFunctional> psi::VBase::functional ( ) const

inline

std::shared_ptr< BlockOPoints > psi::VBase::get_block

(

int

block

)

std::shared_ptr<DFTGrid> psi::VBase::grid ( ) const

inline

void psi::VBase::initialize ( )

virtual

Reimplemented in psi::UV, and psi::RV.

size_t psi::VBase::nblocks

(

)

void psi::VBase::print_header ( ) const

virtual

Reimplemented in psi::UV, and psi::RV.

std::vector<std::shared_ptr<PointFunctions> > psi::VBase::properties ( ) const

inline

std::map<std::string, double>& psi::VBase::quadrature_values ( )

inline

void psi::VBase::set_D

(

std::vector< SharedMatrix >

Dvec

)

void psi::VBase::set_debug ( int  debug )

inline

void psi::VBase::set_grac_shift

(

double

value

)

void psi::VBase::set_print ( int  print )

inline

double psi::VBase::vv10_nlc ( SharedMatrix  D, SharedMatrix  ret  )

protected

Member Data Documentation

SharedMatrix psi::VBase::AO2USO_

protected

AO2USO matrix (if not C1)

std::vector<SharedMatrix> psi::VBase::D_AO_

protected

Vector of C1 D matrices (built by USO2AO)

int psi::VBase::debug_

protected

Debug flag.

std::shared_ptr<SuperFunctional> psi::VBase::functional_

protected

Desired superfunctional kernal.

std::vector<std::shared_ptr<SuperFunctional> > psi::VBase::functional_workers_

protected

Desired superfunctional kernal.

bool psi::VBase::grac_initialized_

protected

std::shared_ptr<DFTGrid> psi::VBase::grid_

protected

Integration grid, built by KSPotential.

int psi::VBase::nbf_

protected

Number of basis functions;.

int psi::VBase::num_threads_

protected

Number of threads.

Options& psi::VBase::options_

protected

Options object, used to build grid.

std::vector<std::shared_ptr<PointFunctions> > psi::VBase::point_workers_

protected

Point function computer (densities, gammas, basis values)

std::shared_ptr<BasisSet> psi::VBase::primary_

protected

Basis set used in the integration.

int psi::VBase::print_

protected

Print flag.

std::map<std::string, double> psi::VBase::quad_values_

protected

Quadrature values obtained during integration.

SharedMatrix psi::VBase::USO2AO_

protected

double psi::VBase::v2_rho_cutoff_

protected

Rho threshold for the second derivative;.

double psi::VBase::vv10_rho_cutoff_

protected

VV10 interior kernel threshold.

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

• v.h
• v.cc