dftu_lcao.h File Reference

#include "source_cell/unitcell.h"
#include "source_cell/klist.h"
#include "source_io/module_parameter/input_parameter.h"

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Namespaces
namespace	ModuleESolver
	The First-Principles (FP) Energy Solver Class.

Functions
template<typename TK >
void	ModuleESolver::init_dftu_lcao (const int istep, const int iter, const Input_para &inp, void *dftu, void *dm, const UnitCell &ucell, double **rho, const int nrxx)
	Initialize DFT+U for LCAO method in iter_init.
template<typename TK >
void	ModuleESolver::finish_dftu_lcao (const int iter, const bool conv_esolver, const Input_para &inp, void *dftu, const UnitCell &ucell, const std::vector< std::vector< TK > > &dm_vec, const K_Vectors &kv, const double mixing_beta, void *hamilt_lcao)
	Finish DFT+U calculation for LCAO method in iter_finish.