deltaspin_lcao.cpp File Reference

#include "deltaspin_lcao.h"
#include "spin_constrain.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_lcao/hamilt_lcao.h"
#include "source_estate/module_dm/density_matrix.h"
#include "source_estate/elecstate.h"

Include dependency graph for deltaspin_lcao.cpp:

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

Functions
template<typename TK >
void	ModuleESolver::init_deltaspin_lcao (const UnitCell &ucell, const Input_para &inp, void *pv, const K_Vectors &kv, void *p_hamilt, void *psi, void *dm, void *pelec)
	Initialize DeltaSpin for LCAO method.
template<typename TK >
void	ModuleESolver::cal_mi_lcao_wrapper (const int iter, const Input_para &inp)
	Calculate magnetic moments for DeltaSpin in LCAO method.
template<typename TK >
bool	ModuleESolver::run_deltaspin_lambda_loop_lcao (const int iter, const double drho, const Input_para &inp)
	Run DeltaSpin lambda loop for LCAO method.
template void	ModuleESolver::init_deltaspin_lcao< double > (const UnitCell &ucell, const Input_para &inp, void *pv, const K_Vectors &kv, void *p_hamilt, void *psi, void *dm, void *pelec)
	Template instantiation.
template void	ModuleESolver::init_deltaspin_lcao< std::complex< double > > (const UnitCell &ucell, const Input_para &inp, void *pv, const K_Vectors &kv, void *p_hamilt, void *psi, void *dm, void *pelec)
template void	ModuleESolver::cal_mi_lcao_wrapper< double > (const int iter, const Input_para &inp)
template void	ModuleESolver::cal_mi_lcao_wrapper< std::complex< double > > (const int iter, const Input_para &inp)
template bool	ModuleESolver::run_deltaspin_lambda_loop_lcao< double > (const int iter, const double drho, const Input_para &inp)
template bool	ModuleESolver::run_deltaspin_lambda_loop_lcao< std::complex< double > > (const int iter, const double drho, const Input_para &inp)