Psi4
Public Member Functions | List of all members
psi::UV Class Reference

#include <v.h>

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

Public Member Functions

 UV (std::shared_ptr< SuperFunctional > functional, std::shared_ptr< BasisSet > primary, Options &options)
 
virtual ~UV ()
 
virtual void initialize ()
 
virtual void finalize ()
 
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 void print_header () const
 
- Public Member Functions inherited from psi::VBase
 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 SharedMatrix compute_hessian ()
 
void set_print (int print)
 
void set_debug (int debug)
 

Additional Inherited Members

- Static Public Member Functions inherited from psi::VBase
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 inherited from psi::VBase
double vv10_nlc (SharedMatrix ret)
 
void common_init ()
 Set things up. More...
 
- Protected Attributes inherited from psi::VBase
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_
 

Constructor & Destructor Documentation

psi::UV::UV ( std::shared_ptr< SuperFunctional functional,
std::shared_ptr< BasisSet primary,
Options options 
)
psi::UV::~UV ( )
virtual

Member Function Documentation

SharedMatrix psi::UV::compute_gradient ( )
virtual

Reimplemented from psi::VBase.

void psi::UV::compute_V ( std::vector< SharedMatrix ret)
virtual

Throws by default.

Reimplemented from psi::VBase.

void psi::UV::compute_Vx ( std::vector< SharedMatrix Dx,
std::vector< SharedMatrix ret 
)
virtual

Reimplemented from psi::VBase.

void psi::UV::finalize ( )
virtual

Reimplemented from psi::VBase.

void psi::UV::initialize ( )
virtual

Reimplemented from psi::VBase.

void psi::UV::print_header ( ) const
virtual

Reimplemented from psi::VBase.


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