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

#include <v.h>

Inheritance diagram for psi::RV:
psi::VBase psi::RK

Public Member Functions

 RV (std::shared_ptr< SuperFunctional > functional, std::shared_ptr< BasisSet > primary, Options &options)
 
virtual ~RV ()
 
virtual void initialize ()
 
virtual void finalize ()
 
virtual SharedMatrix compute_gradient ()
 Throws by default. More...
 
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::shared_ptr< PointFunctionsproperties () const
 
std::shared_ptr< DFTGridgrid () const
 
std::map< std::string, double > & quadrature_values ()
 
std::vector< SharedMatrix > & C ()
 Grab this, clear, and push Cocc matrices (with symmetry) to change GS density. More...
 
std::vector< SharedMatrix > & Caocc ()
 
std::vector< SharedMatrix > & Cavir ()
 
std::vector< SharedMatrix > & P ()
 
const std::vector< SharedMatrix > & V () const
 
const std::vector< SharedMatrix > & D () const
 
void set_print (int print)
 
void set_debug (int debug)
 
virtual void compute ()
 

Protected Member Functions

virtual void compute_V ()
 Actually build V_AO. More...
 
- Protected Member Functions inherited from psi::VBase
virtual void compute_D ()
 
virtual void USO2AO ()
 
virtual void AO2USO ()
 
void common_init ()
 Set things up. More...
 

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 Attributes inherited from psi::VBase
int debug_
 Debug flag. More...
 
int print_
 Print flag. 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::shared_ptr< PointFunctionsproperties_
 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...
 
std::vector< SharedMatrixV_
 Vector of V matrices (built by form_D) More...
 
std::vector< SharedMatrixV_AO_
 Vector of C1 V matrices (built by USO2AO) More...
 
std::vector< SharedMatrixC_
 Vector of occupied C matrices (used for D and KE density) More...
 
std::vector< SharedMatrixD_
 Vector of D matrices (built by form_D) More...
 
std::vector< SharedMatrixC_AO_
 Vector of C1 C matrices (built by USO2AO) More...
 
std::vector< SharedMatrixD_AO_
 Vector of C1 D matrices (built by USO2AO) More...
 
std::vector< SharedMatrixCaocc_
 Vector of Caocc matrices (TDDFT) More...
 
std::vector< SharedMatrixCavir_
 Vector of Cavir matrices (TDDFT) More...
 
std::vector< SharedMatrixP_
 Vector of Perturbation matrices (TDDFT, ia) More...
 
std::vector< SharedMatrixP_SO_
 Vector of Perturbation matrices (TDDFT, SO) More...
 
std::vector< SharedMatrixP_AO_
 Vector of Perturbation matrices (TDDFT, AO) More...
 

Constructor & Destructor Documentation

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

Member Function Documentation

SharedMatrix psi::RV::compute_gradient ( )
virtual

Throws by default.

Reimplemented from psi::VBase.

void psi::RV::compute_V ( )
protectedvirtual

Actually build V_AO.

Implements psi::VBase.

Reimplemented in psi::RK.

void psi::RV::finalize ( )
virtual

Reimplemented from psi::VBase.

void psi::RV::initialize ( )
virtual

Reimplemented from psi::VBase.

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

Reimplemented from psi::VBase.

Reimplemented in psi::RK.


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