Psi4
Public Member Functions | Static Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::VBase Class Reference

#include <v.h>

Inheritance diagram for psi::VBase:
psi::RV psi::UV

Public Member Functions

 VBase (std::shared_ptr< SuperFunctional > functional, std::shared_ptr< BasisSet > primary, Options &options)
 
virtual ~VBase ()
 
std::shared_ptr< BasisSetbasis () const
 
std::shared_ptr< SuperFunctionalfunctional () const
 
std::vector< std::shared_ptr
< PointFunctions > > 
properties () const
 
std::shared_ptr< DFTGridgrid () const
 
std::shared_ptr< BlockOPointsget_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< VBasebuild_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 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...
 
Optionsoptions_
 Options object, used to build grid. More...
 
std::shared_ptr< BasisSetprimary_
 Basis set used in the integration. More...
 
std::shared_ptr< SuperFunctionalfunctional_
 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< DFTGridgrid_
 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< SharedMatrixD_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  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.


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