#include <molecular_optimizer.h>
Inheritance diagram for madness::MolecularOptimizationTargetInterface:
Collaboration diagram for madness::MolecularOptimizationTargetInterface:
Public Member Functions | |
| virtual Molecule & | molecule () |
| return the molecule of the target | |
 Public Member Functions inherited from madness::OptimizationTargetInterface | |
| virtual | ~OptimizationTargetInterface () |
| virtual Tensor< double > | gradient (const Tensor< double > &x) |
| Should return the derivative of the function. | |
| virtual bool | provides_gradient () const |
| Override this to return true if the derivative is implemented. | |
| 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. | |
| virtual double | value (const Tensor< double > &x)=0 |
| Should return the value of the objective function. | |
| 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. | |
Member Function Documentation
◆ molecule()
|
inlinevirtual |
return the molecule of the target
Reimplemented in madness::Nemo, and madness::Znemo.
References MADNESS_EXCEPTION.
Referenced by madness::NemoBase::compute_gradient(), and madness::NemoBase::construct_nuclear_correlation_factor().
The documentation for this struct was generated from the following file:
