ABFs_Construct-PCA.h File Reference

#include "../../source_basis/module_ao/ORB_read.h"
#include "source_cell/unitcell.h"
#include <vector>
#include <RI/global/Tensor.h>

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Namespaces
namespace	ABFs_Construct
namespace	ABFs_Construct::PCA

Functions
std::vector< std::vector< std::pair< std::vector< double >, RI::Tensor< double > > > >	ABFs_Construct::PCA::cal_PCA (const UnitCell &ucell, const LCAO_Orbitals &orb, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &lcaos, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &abfs, const double kmesh_times)