LCAO_domain.h File Reference

#include "source_base/global_function.h"
#include "source_base/global_variable.h"
#include "source_base/vector3.h"
#include "source_basis/module_nao/two_center_bundle.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_lcao/LCAO_HS_arrays.hpp"
#include "source_lcao/force_stress_arrays.h"
#include "source_lcao/module_deepks/LCAO_deepks.h"
#include "source_lcao/module_gint/gint_gamma.h"
#include "source_lcao/module_gint/gint_k.h"
#include "source_lcao/module_gint/grid_technique.h"

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Namespaces
namespace	LCAO_domain

Functions
void	LCAO_domain::init_basis_lcao (Parallel_Orbitals &pv, const double &onsite_radius, const double &lcao_ecut, const double &lcao_dk, const double &lcao_dr, const double &lcao_rmax, UnitCell &ucell, TwoCenterBundle &two_center_bundle, LCAO_Orbitals &orb)
void	LCAO_domain::build_Nonlocal_mu_new (const Parallel_Orbitals &pv, ForceStressArrays &fsr, double *HlocR, const bool &calc_deri, const UnitCell &ucell, const LCAO_Orbitals &orb, const TwoCenterIntegrator &intor_orb_beta, const Grid_Driver *GridD)
void	LCAO_domain::grid_prepare (const Grid_Technique &gt, Gint_Gamma &gint_gamma, Gint_k &gint_k, const UnitCell &ucell, const LCAO_Orbitals &orb, const ModulePW::PW_Basis &rhopw, const ModulePW::PW_Basis_Big &bigpw)
	prepare gird integration
void	LCAO_domain::set_force (const Parallel_Orbitals &pv, const int &iw1_all, const int &iw2_all, const double &vx, const double &vy, const double &vz, const char &dtype, double *dsloc_x, double *dsloc_y, double *dsloc_z, double *dhloc_fixed_x, double *dhloc_fixed_y, double *dhloc_fixed_z)
	set the elements of force-related matrices in LCAO method
void	LCAO_domain::set_stress (const Parallel_Orbitals &pv, const int &iw1_all, const int &iw2_all, const double &vx, const double &vy, const double &vz, const char &dtype, const ModuleBase::Vector3< double > &dtau, double *dsloc_11, double *dsloc_12, double *dsloc_13, double *dsloc_22, double *dsloc_23, double *dsloc_33, double *dhloc_fixed_11, double *dhloc_fixed_12, double *dhloc_fixed_13, double *dhloc_fixed_22, double *dhloc_fixed_23, double *dhloc_fixed_33)
	set the elements of stress-related matrices in LCAO method
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::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::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
void	LCAO_domain::zeros_HSR (const char &mtype, LCAO_HS_Arrays &HS_arrays)
	set zeros for HSR matrices
template<typename T >
void	LCAO_domain::DeePKS_init (const UnitCell &ucell, Parallel_Orbitals &pv, const int &nks, const LCAO_Orbitals &orb, LCAO_Deepks< T > &ld, std::ofstream &ofs)
template<typename T >
void	LCAO_domain::set_mat2d (const int &global_ir, const int &global_ic, const T &v, const Parallel_Orbitals &pv, T *mat)