write_HS.h File Reference

#include <string>
#include <vector>
#include "source_basis/module_ao/parallel_orbitals.h"
#include "write_HS.hpp"

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Namespaces
namespace	ModuleIO
	This class has two functions: restart psi from the previous calculation, and write psi to the disk.

Functions
template<typename T >
void	ModuleIO::write_hsk (const std::string &global_out_dir, const int nspin, const int nks, const int nkstot, const std::vector< int > &ik2iktot, const std::vector< int > &isk, hamilt::Hamilt< T > *p_hamilt, const Parallel_Orbitals &pv, const bool gamma_only, const bool out_app_flag, const int istep, std::ofstream &ofs_running)
template<typename T >
void	ModuleIO::save_mat (const int istep, const T *mat, const int dim, const bool bit, const int precision, const bool tri, const bool app, const std::string &file_name, const Parallel_2D &pv, const int drank, const bool reduce=true)
	save a square matrix, such as H(k) and S(k)