14#ifndef __EKINETICNEWTEMPLATE
15#define __EKINETICNEWTEMPLATE
36template <
typename TK,
typename TR>
44 const std::vector<ModuleBase::Vector3<double>>& kvec_d_in,
47 const std::vector<double>& orb_cutoff,
72 bool allocated =
false;
74 bool HR_fixed_done =
false;
Definition sltk_grid_driver.h:43
3 elements vector
Definition vector3.h:22
Definition parallel_orbitals.h:9
A class to compute two-center integrals.
Definition two_center_integrator.h:35
std::vector< AdjacentAtomInfo > adjs_all
exact the nearest neighbor atoms from all adjacent atoms
Definition ekinetic_new.h:99
std::vector< double > orb_cutoff_
Definition ekinetic_new.h:66
virtual void set_HR_fixed(void *) override
set_HR_fixed() is used for pass HR_fixed matrix to the next node in sub-chain table not used in base ...
void cal_HR_IJR(const int &iat1, const int &iat2, const Parallel_Orbitals *paraV, const ModuleBase::Vector3< double > &dtau, TR *data_pointer)
calculate the HR local matrix of <I,J,R> atom pair
void initialize_HR(const Grid_Driver *GridD_in)
initialize HR, search the nearest neighbor atoms HContainer is used to store the electronic kinetic m...
virtual void contributeHR() override
contributeHR() is used to calculate the HR matrix <phi_{\mu, 0}|-\Nabla^2|phi_{\nu,...
void calculate_HR()
calculate the electronic kinetic matrix with specific <I,J,R> atom-pairs use the adjs_all to calculat...
Definition ekinetic_new.h:24
Definition hcontainer.h:144
Definition hs_matrix_k.hpp:11
Definition operator_lcao.h:12
#define T
Definition exp.cpp:237