exx_abfs-construct_orbs.h

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#ifndef EXX_ABFS_CONSTRUCT_ORBS_H
#define EXX_ABFS_CONSTRUCT_ORBS_H
 
#include "exx_abfs.h"
 
#include <limits>
#include <algorithm>
#include "source_cell/unitcell.h"
#include "../../source_basis/module_ao/ORB_atomic_lm.h"
 
class LCAO_Orbitals;
 
class Exx_Abfs::Construct_Orbs
{
public:
    static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> change_orbs( 
        const LCAO_Orbitals &orb_in,
        const double kmesh_times );
    static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> change_orbs( 
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in,
        const double kmesh_times );
 
    static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_same_atom( 
        const UnitCell &ucell,
        const LCAO_Orbitals& orb,
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos,
        const double kmesh_times_mot,
        const double times_threshold=0);
        
    static void print_orbs_size(
        const UnitCell& ucell,
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
        std::ostream &os);      
 
    // get the max number of orbitals among all elements
    // static int get_nmax_total(const
    // std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in); get
    // number of orbitals for each element static std::map<int, int>
    // get_nw(const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
    // &orb_in);
 
    // get multipole of orbitals for each element and angular moment
    static std::vector<std::vector<std::vector<double>>> get_multipole(
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in);
 
    static std::vector<double> get_Rcut(
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in);
    static inline double get_Rmax(const std::vector<double>& rcut)
    {
        return *std::max_element(rcut.begin(), rcut.end());
    }
    static inline double get_Rmax(
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in)
    {
        std::vector<double> rcut = get_Rcut(orb_in);
        return get_Rmax(rcut);
    }
    template<typename T>
    static int get_Lmax(const std::vector<std::vector<T>> &orb)
    {
        return  max_element(orb.begin(), orb.end(),
                            [](const std::vector<T> &orb_A, const std::vector<T> &orb_B){ return orb_A.size() < orb_B.size(); })
                ->size() - 1;
    }
 
    static void filter_empty_orbs(
        std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs);
 
  private:
    static std::vector<std::vector<std::vector<std::vector<double>>>> psi_mult_psi( 
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos );
        
    static std::vector<std::vector<std::vector<std::vector<double>>>> psir_mult_psir( 
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos );
        
    static std::vector<std::vector<std::vector<std::vector<double>>>> orth( 
        const std::vector<std::vector<std::vector<std::vector<double>>>> &psis,
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos,
        const double norm_threshold = std::numeric_limits<double>::min() );
 
    static std::vector<std::vector<std::vector<std::vector<double>>>> pca(
        const UnitCell &ucell,
        const LCAO_Orbitals& orb,
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs,
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
        const double kmesh_times_mot,
        const double times_threshold );
        
    static std::vector<std::vector<std::vector<std::vector<double>>>> div_r( 
        const std::vector<std::vector<std::vector<std::vector<double>>>> &psirs,
        const std::vector<double> &r_radial );      
        
    static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> orbital(
        const std::vector<std::vector<std::vector<std::vector<double>>>> &psis,
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs_info,
        const double kmesh_times);      
        
    static std::vector<std::vector<std::vector<std::vector<double>>>> get_psi(
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs );
};
 
#endif  // EXX_ABFS_IO_ASA_H