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);
 
template <typename T>
void tensor_syev(char jobz, char uplo, RI::Tensor<T>& a, RI::Global_Func::To_Real_t<T>* w, int& info);
} // namespace PCA
} // namespace ABFs_Construct
 
#endif // ABFS_CONSTRUCT_PCA_H