LCAO_set_st.cpp File Reference

#include "source_base/timer.h"
#include "source_lcao/LCAO_domain.h"
#include "source_io/module_parameter/parameter.h"

Include dependency graph for LCAO_set_st.cpp:

Namespaces
namespace	LCAO_domain

Functions
void	LCAO_domain::single_derivative (ForceStressArrays &fsr, const LCAO_Orbitals &orb, const TwoCenterBundle &two_center_bundle, const Parallel_Orbitals &pv, const UnitCell &ucell, const int nspin, const bool cal_stress, const int iw1_all, const int iw2_all, const int m1, const int m2, const char &dtype, const int T1, const int L1, const int N1, const int T2, const int L2, const int N2, const ModuleBase::Vector3< double > &dtau, const ModuleBase::Vector3< double > &tau1, const ModuleBase::Vector3< double > &tau2, const int npol, const int jj, const int jj0, const int kk, const int kk0, int &nnr, int &total_nnr, double *olm)
	set each element of T matrices
void	LCAO_domain::single_overlap (const LCAO_Orbitals &orb, const TwoCenterBundle &two_center_bundle, const Parallel_Orbitals &pv, const UnitCell &ucell, const int nspin, const bool cal_stress, const int iw1_all, const int iw2_all, const int m1, const int m2, const char &dtype, const int T1, const int L1, const int N1, const int T2, const int L2, const int N2, const ModuleBase::Vector3< double > &dtau, const ModuleBase::Vector3< double > &tau1, const ModuleBase::Vector3< double > &tau2, const int npol, const int jj, const int jj0, const int kk, const int kk0, int &nnr, int &total_nnr, double *olm, double *HSloc)
	set each element without derivatives
void	LCAO_domain::build_ST_new (ForceStressArrays &fsr, const char &dtype, const bool &cal_deri, const bool &cal_stress, const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const TwoCenterBundle &two_center_bundle, const Grid_Driver *GridD, double *SHlocR, bool cal_syns=false, double dmax=0.0)
	set the elements of S and T matrices