write_dos_lcao.h File Reference

#include "source_base/matrix.h"
#include "source_cell/klist.h"
#include "source_psi/psi.h"
#include "source_hamilt/hamilt.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_estate/fp_energy.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
template<typename T >
void	ModuleIO::write_dos_lcao (const psi::Psi< T > *psi, hamilt::Hamilt< T > *p_ham, const Parallel_Orbitals &pv, const UnitCell &ucell, const K_Vectors &kv, const int nbands, const elecstate::efermi &energy_fermi, const ModuleBase::matrix &ekb, const ModuleBase::matrix &wg, const double &dos_edelta_ev, const double &dos_scale, const double &bcoeff, const bool out_app_flag, const int istep, std::ofstream &ofs_running)
	calculate density of states(DOS), partial density of states(PDOS), and mulliken charge for LCAO base