write_vxc_r.hpp File Reference

#include "source_io/module_parameter/parameter.h"
#include "source_io/write_HS_sparse.h"
#include "source_lcao/module_operator_lcao/op_dftu_lcao.h"
#include "source_lcao/module_operator_lcao/veff_lcao.h"
#include "source_lcao/spar_hsr.h"

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Namespaces
namespace	ModuleIO

Functions
template<typename TR >
std::set< Abfs::Vector3_Order< int > >	ModuleIO::get_R_range (const hamilt::HContainer< TR > &hR)
template<typename T >
std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, T > > >	ModuleIO::cal_HR_sparse (const hamilt::HContainer< T > &hR, const double sparse_thr)
template<typename TK , typename TR >
void	ModuleIO::write_Vxc_R (const int nspin, const Parallel_Orbitals *pv, const UnitCell &ucell, Structure_Factor &sf, surchem &solvent, const ModulePW::PW_Basis &rho_basis, const ModulePW::PW_Basis &rhod_basis, const ModuleBase::matrix &vloc, const Charge &chg, const K_Vectors &kv, const std::vector< double > &orb_cutoff, Grid_Driver &gd, const double sparse_thr=1e-10)
	write the Vxc matrix in KS orbital representation, usefull for GW calculation including terms: local/semi-local XC, EXX, DFTU