write_HS_R.h File Reference

#include "source_base/matrix.h"
#include "source_basis/module_nao/two_center_bundle.h"
#include "source_cell/klist.h"
#include "source_hamilt/hamilt.h"
#include "source_lcao/module_gint/gint_k.h"
#include "source_pw/module_pwdft/global.h"

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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
void	ModuleIO::output_HSR (const UnitCell &ucell, const int &istep, const ModuleBase::matrix &v_eff, const Parallel_Orbitals &pv, LCAO_HS_Arrays &HS_Arrays, const Grid_Driver &grid, const K_Vectors &kv, hamilt::Hamilt< std::complex< double > > *p_ham, const std::string &SR_filename="srs1_nao.csr", const std::string &HR_filename_up="hrs1_nao.csr", const std::string HR_filename_down="hrs2_nao.csr", const bool &binary=false, const double &sparse_threshold=1e-10)
void	ModuleIO::output_dHR (const int &istep, const ModuleBase::matrix &v_eff, Gint_k &gint_k, 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 K_Vectors &kv, const bool &binary=false, const double &sparse_threshold=1e-10)
void	ModuleIO::output_dSR (const int &istep, 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 K_Vectors &kv, const bool &binary=false, const double &sparse_thr=1e-10)
void	ModuleIO::output_TR (const int istep, 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 std::string &TR_filename="trs1_nao.csr", const bool &binary=false, const double &sparse_threshold=1e-10)
void	ModuleIO::output_SR (Parallel_Orbitals &pv, const Grid_Driver &grid, hamilt::Hamilt< std::complex< double > > *p_ham, const std::string &SR_filename="srs1_nao.csr", const bool &binary=false, const double &sparse_threshold=1e-10)