ABFs_Construct-PCA.h

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#ifndef ABFS_CONSTRUCT_PCA_H
#define ABFS_CONSTRUCT_PCA_H
 
#include "../../source_basis/module_ao/ORB_read.h"
#include "source_cell/unitcell.h"
#include <vector>
#include <RI/global/Tensor.h>
 
//  training data: lcaos[i] * lcaos[j]
//  old basis:     abfs
//  new basis:     to be constructed
//  ( all lcaos and abfs on same atom )
 
namespace ABFs_Construct
{
namespace PCA
{
    extern std::vector<std::vector<std::pair<std::vector<double>,RI::Tensor<double>>>> 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,        // abfs must be orthonormal
        const double kmesh_times );
}
}
 
#endif  // ABFS_CONSTRUCT_PCA_H