#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	build_collocation_cache (size_t memory)

void	clear_collocation_cache ()

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
void	prepare_vv10_cache (DFTGrid &nlgrid, SharedMatrix D, std::vector< std::map< std::string, SharedVector >> &vv10_cache, std::vector< std::shared_ptr< PointFunctions >> &nl_point_workers, int ansatz=1)

double	vv10_nlc (SharedMatrix D, SharedMatrix ret)

SharedMatrix	vv10_nlc_gradient (SharedMatrix D)

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...

std::unordered_map< size_t, std::map< std::string, SharedMatrix > >	cache_map_

int	cache_map_deriv_

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

void psi::VBase::build_collocation_cache ( size_t memory )

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::clear_collocation_cache ( )

inline

void psi::VBase::common_init ( )

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::prepare_vv10_cache	(	DFTGrid &	nlgrid,
		SharedMatrix	D,
		std::vector< std::map< std::string, SharedVector >> &	vv10_cache,
		std::vector< std::shared_ptr< PointFunctions >> &	nl_point_workers,
		int	ansatz = `1`
	)

protected

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

SharedMatrix psi::VBase::vv10_nlc_gradient ( SharedMatrix D )

protected

Member Data Documentation

SharedMatrix psi::VBase::AO2USO_

protected

AO2USO matrix (if not C1)

std::unordered_map<size_t, std::map<std::string, SharedMatrix> > psi::VBase::cache_map_

protected

int psi::VBase::cache_map_deriv_

protected

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.

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

v.h
v.cc

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation