MADNESS
0.10.1
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class implementing properties of QC models More...
#include <QCPropertyInterface.h>
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 |
class implementing properties of QC models
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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().
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inlineprivatevirtual |
References MADNESS_EXCEPTION, name(), and madness::print().
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privatepure virtual |
Implemented in madness::Znemo, madness::Zcis, madness::TDHF, madness::MolecularEnergy, madness::PNO, madness::OEP, madness::Nemo, madness::MP2, and madness::CC2.
Referenced by density(), multipole_moment(), no_cusp_density(), no_cusp_spindensity(), nuclear_derivative(), and spindensity().
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inlineprivatevirtual |
References MADNESS_EXCEPTION, name(), and madness::print().
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inlineprivatevirtual |
References MADNESS_ASSERT, MADNESS_EXCEPTION, name(), and madness::print().
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inlineprivatevirtual |
References MADNESS_EXCEPTION, name(), and madness::print().
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privatepure virtual |
Implemented in madness::Znemo, madness::Zcis, madness::TDHF, madness::MolecularEnergy, madness::PNO, madness::OEP, madness::Nemo, madness::MP2, and madness::CC2.
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inlineprivatevirtual |
References MADNESS_ASSERT, MADNESS_EXCEPTION, name(), and madness::print().
Referenced by madness::Znemo::analyze().