madness::QCPropertyInterface Class Reference

class implementing properties of QC models More...

#include <QCPropertyInterface.h>

Inheritance diagram for madness::QCPropertyInterface:

Private Member Functions
virtual real_function_3d	density () const
virtual std::vector< double >	multipole_moment (const real_function_3d &density, const int l, const Molecule &molecule, const std::shared_ptr< NuclearCorrelationFactor > ncf=0) const
virtual std::string	name () const =0
virtual real_function_3d	no_cusp_density () const
virtual real_function_3d	no_cusp_spindensity (const int spin) const
virtual Tensor< double >	nuclear_derivative (const real_function_3d &density, const Molecule &molecule, const std::shared_ptr< NuclearCorrelationFactor > ncf=0) const
virtual bool	selftest ()=0
virtual real_function_3d	spindensity (const int spin) const

Detailed Description

class implementing properties of QC models

Member Function Documentation

density()

virtual real_function_3d madness::QCPropertyInterface::density ( ) const

inlineprivatevirtual

References MADNESS_EXCEPTION, name(), and madness::print().

Referenced by madness::Znemo::analyze(), madness::Zcis::canonicalize(), madness::OEP::compute_coulomb_potential(), madness::Znemo::compute_current_density(), madness::OEP::compute_density(), madness::Znemo::compute_energy(), madness::OEP::compute_energy(), madness::Znemo::compute_nemo_density(), madness::Znemo::compute_nemo_spin_density(), madness::Znemo::compute_potentials(), madness::Znemo::iterate(), madness::Zcis::make_guess(), and madness::Nemo::solve().

multipole_moment()

virtual std::vector< double > madness::QCPropertyInterface::multipole_moment ( const real_function_3d &  density, const int  l, const Molecule &  molecule, const std::shared_ptr< NuclearCorrelationFactor >  ncf = 0  ) const

inlineprivatevirtual

References MADNESS_EXCEPTION, name(), and madness::print().

name()

virtual std::string madness::QCPropertyInterface::name ( ) const

privatepure virtual

Implemented in madness::CC2, madness::MP2, madness::Nemo, madness::OEP, madness::PNO, madness::MolecularEnergy, madness::TDHF, madness::Zcis, and madness::Znemo.

Referenced by density(), multipole_moment(), no_cusp_density(), no_cusp_spindensity(), nuclear_derivative(), and spindensity().

no_cusp_density()

virtual real_function_3d madness::QCPropertyInterface::no_cusp_density ( ) const

inlineprivatevirtual

References MADNESS_EXCEPTION, name(), and madness::print().

no_cusp_spindensity()

virtual real_function_3d madness::QCPropertyInterface::no_cusp_spindensity ( const int  spin ) const

inlineprivatevirtual

References MADNESS_ASSERT, MADNESS_EXCEPTION, name(), and madness::print().

nuclear_derivative()

virtual Tensor< double > madness::QCPropertyInterface::nuclear_derivative ( const real_function_3d &  density, const Molecule &  molecule, const std::shared_ptr< NuclearCorrelationFactor >  ncf = 0  ) const

inlineprivatevirtual

References MADNESS_EXCEPTION, name(), and madness::print().

selftest()

virtual bool madness::QCPropertyInterface::selftest ( )

privatepure virtual

Implemented in madness::CC2, madness::MP2, madness::Nemo, madness::OEP, madness::PNO, madness::MolecularEnergy, madness::TDHF, madness::Zcis, and madness::Znemo.

spindensity()

virtual real_function_3d madness::QCPropertyInterface::spindensity ( const int  spin ) const

inlineprivatevirtual

References MADNESS_ASSERT, MADNESS_EXCEPTION, name(), and madness::print().

Referenced by madness::Znemo::analyze().

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

• QCPropertyInterface.h