MADNESS 0.10.1
Classes | Namespaces
molecular_optimizer.h File Reference

optimize the geometrical structure of a molecule More...

#include <madness/tensor/solvers.h>
#include <madness/chem/molecule.h>
#include "madness/mra/QCCalculationParametersBase.h"
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Classes

class  madness::MolecularOptimizationParameters
 
struct  madness::MolecularOptimizationTargetInterface
 
class  madness::MolecularOptimizer
 Molecular optimizer derived from the QuasiNewton optimizer. More...
 

Namespaces

namespace  madness
 Namespace for all elements and tools of MADNESS.
 

Detailed Description

optimize the geometrical structure of a molecule