#include <SCF.h>
Public Member Functions | |
| MolecularEnergy (World &world, SCF &calc) | |
| bool | provides_gradient () const |
| Override this to return true if the derivative is implemented. More... | |
| double | value (const Tensor< double > &x) |
| Should return the value of the objective function. More... | |
| madness::Tensor< double > | gradient (const Tensor< double > &x) |
| Should return the derivative of the function. More... | |
 Public Member Functions inherited from madness::OptimizationTargetInterface | |
| virtual void | value_and_gradient (const Tensor< double > &x, double &value, Tensor< double > &gradient) |
| Reimplement if more efficient to evaluate both value and gradient in one call. More... | |
| double | test_gradient (Tensor< double > &x, double value_precision, bool doprint=true) |
| Numerical test of the derivative ... optionally prints to stdout, returns max abs error. More... | |
| virtual | ~OptimizationTargetInterface () |
Constructor & Destructor Documentation
Member Function Documentation
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inlinevirtual |
Should return the derivative of the function.
Reimplemented from madness::OptimizationTargetInterface.
References madness::SCF::derivatives(), and value().
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inlinevirtual |
Override this to return true if the derivative is implemented.
Reimplemented from madness::OptimizationTargetInterface.
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inlinevirtual |
Should return the value of the objective function.
Implements madness::OptimizationTargetInterface.
References madness::CalculationParameters::aobasis, madness::SCF::current_energy, madness::SCF::initial_guess(), madness::SCF::load_mos(), madness::SCF::make_nuclear_potential(), madness::SCF::molecule, madness::Molecule::natom(), madness::CalculationParameters::no_compute, madness::SCF::param, madness::SCF::project(), madness::SCF::project_ao_basis(), madness::CalculationParameters::protocol_data, madness::CalculationParameters::restart, madness::CalculationParameters::save, madness::SCF::save_mos(), madness::Molecule::set_all_coords(), madness::SCF::set_protocol(), and madness::SCF::solve().
Referenced by gradient(), and main().
The documentation for this class was generated from the following files:
