parallel_orbitals.h

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#ifndef _PARALLEL_ORBITALS_H_
#define _PARALLEL_ORBITALS_H_
#include "source_base/parallel_2d.h"
#include <fstream>
 
class Parallel_Orbitals : public Parallel_2D
{
public:
    Parallel_Orbitals();
    ~Parallel_Orbitals();
 
    int ncol_bands;
    int nrow_bands;
    
    long nloc_wfc;
 
    //ncol_bands*ncol_bands
    long nloc_Eij;
 
    int lastband_in_proc;
    int lastband_number; 
 
    int nnr=1;
    int *nlocdim;
    int *nlocstart;
    
#ifdef __MPI
    int desc_wfc[9]; //for wfc, nlocal*nbands
    int desc_Eij[9]; // for Eij in TDDFT, nbands*nbands
    int desc_wfc1[9]; // for wfc^T in TDDFT, nbands*nlocal
 
    int set_nloc_wfc_Eij(const int& N_A,
        std::ofstream& ofs_running,
        std::ofstream& ofs_warning);
 
    void set_desc_wfc_Eij(const int& nbasis,
        const int& nbands,
        const int& lld);
#endif
 
    int* loc_sizes;
    int loc_size;
 
    int get_wfc_global_nbands () const;
    int get_wfc_global_nbasis () const;
 
    void set_atomic_trace(const int* iat2iwt, const int &nat, const int &nlocal);
 
    int get_col_size()const { return this->ncol; };
    int get_row_size()const { return this->nrow; };
    int get_col_size(int iat) const;
    int get_row_size(int iat) const;
 
    int get_nbands() const;
 
    int nbands;
 
    std::vector<int> get_indexes_row() const;
    std::vector<int> get_indexes_col() const;
    std::vector<int> get_indexes_row(int iat) const;
    std::vector<int> get_indexes_col(int iat) const;
 
    // private:
        // orbital index for each atom
    std::vector<int> atom_begin_row;
    std::vector<int> atom_begin_col;
 
    const int* iat2iwt_ = nullptr;
 
};
#endif