output_mulliken.h File Reference

#include "source_base/complexmatrix.h"
#include "source_base/matrix.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_cell/cell_index.h"
#include "source_estate/elecstate_lcao.h"
#include "source_io/output_dmk.h"
#include "source_io/output_sk.h"
#include "source_base/formatter.h"
#include "source_lcao/module_operator_lcao/dspin_lcao.h"
#include <map>
#include <vector>

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Classes
class	ModuleIO::Output_Mulliken< TK >
	the output interface to write the Mulliken population charges More...

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

Functions
template<typename TK >
void	ModuleIO::cal_mag (Parallel_Orbitals *pv, hamilt::Hamilt< TK > *p_ham, K_Vectors &kv, elecstate::ElecState *pelec, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, UnitCell &ucell, const Grid_Driver &gd, const int istep, const bool print)