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/LCAO_HS_arrays.hpp"
#include "source_lcao/module_dftu/dftu.h"

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Namespaces
namespace	ModuleIO

Functions
void	ModuleIO::output_dHR (const int &istep, const ModuleBase::matrix &v_eff, 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)
template<typename TK >
void	ModuleIO::output_SR (Parallel_Orbitals &pv, const Grid_Driver &grid, hamilt::Hamilt< TK > *p_ham, const std::string &SR_filename="srs1_nao.csr", const bool &binary=false, const double &sparse_threshold=1e-10)
std::string	ModuleIO::hsr_gen_fname (const std::string &prefix, const int ispin, const bool append, const int istep)
	Generate filename for HR/SR CSR output.
std::string	ModuleIO::dhr_gen_fname (const std::string &prefix, const int ispin, const bool append, const int istep)
	Generate filename for derivative matrices (dH/dR, dS/dR).
template<typename TR >
void	ModuleIO::write_hcontainer_csr (const std::string &fname, const UnitCell *ucell, const int precision, hamilt::HContainer< TR > *mat_serial, const int istep, const int ispin, const int nspin, const std::string &label)
	Write a single HContainer to CSR file with header.
template<typename TR >
void	ModuleIO::write_hsr (const std::vector< hamilt::HContainer< TR > * > &hr_vec, const hamilt::HContainer< TR > *sr, const UnitCell *ucell, const int precision, const Parallel_2D &paraV, const bool append, const int *iat2iwt, const int nat, const int istep)
	Write H(R) and S(R) in CSR format, unified with write_dmr interface.
template<typename TR >
void	ModuleIO::write_matrix_r (const std::string &matrix_label, const std::string &description, const std::vector< hamilt::HContainer< TR > * > &matrices, const UnitCell *ucell, const int precision, const Parallel_2D &paraV, const bool append, const int *iat2iwt, const int nat, const int istep)
	Write real-space matrix in CSR format (generic interface).