mcpele: mcpele/lowest_eigenvalue.h Source File

00001 #ifndef _MCPELE_LOWEST_EIGENVALUE_H
00002 #define _MCPELE_LOWEST_EIGENVALUE_H
00003 
00004 #include "pele/base_potential.h"
00005 #include "pele/lbfgs.h"
00006 #include "pele/lowest_eig_potential.h"
00007 
00008 namespace mcpele{
00009 
00010 
00011 class FindLowestEigenvalue{
00012 private:
00013     std::shared_ptr<pele::LowestEigPotential> m_lowesteigpot;
00014     pele::Array<double> m_ranvec;
00015     pele::LBFGS m_lbfgs;
00016 public:
00017     FindLowestEigenvalue(std::shared_ptr<pele::BasePotential> landscape_potential, const size_t boxdimension,
00018             const pele::Array<double> ranvec, const size_t lbfgsniter);
00019     double compute_lowest_eigenvalue(pele::Array<double> coords);
00020 };
00021 
00022 
00023 }//namespace mcpele
00024 
00025 #endif//#ifndef _MCPELE_LOWEST_EIGENVALUE_H