spar_st.h File Reference

#include "source_lcao/LCAO_HS_arrays.hpp"
#include "source_lcao/hamilt_lcao.h"

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Namespaces
namespace	sparse_format

Functions
void	sparse_format::cal_SR (const Parallel_Orbitals &pv, std::set< Abfs::Vector3_Order< int > > &all_R_coor, std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, double > > > &SR_sparse, std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, std::complex< double > > > > &SR_soc_sparse, const Grid_Driver &grid, const double &sparse_thr, hamilt::Hamilt< std::complex< double > > *p_ham)
	calculate overlap matrix with lattice vector R
void	sparse_format::cal_TR (const UnitCell &ucell, const Parallel_Orbitals &pv, LCAO_HS_Arrays &HS_arrays, const Grid_Driver &grid, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const double &sparse_thr)
	calculate kinetic matrix with lattice vector R
void	sparse_format::cal_STN_R_for_T (const UnitCell &ucell, const Parallel_Orbitals &pv, LCAO_HS_Arrays &HS_arrays, const Grid_Driver &grid, const std::vector< double > &orb_cutoff, const double &sparse_thr)
	cal_STN_R_for_T is only called by cal_TR
void	sparse_format::destroy_T_R_sparse (LCAO_HS_Arrays &HS_Arrays)