write_vxc_r.hpp File Reference

#include "source_io/module_parameter/parameter.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"
#include "source_io/write_HS_sparse.h"

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Classes
struct	TGint< double >
struct	TGint< std::complex< double > >

Namespaces
namespace	ModuleIO
	This class has two functions: restart psi from the previous calculation, and write psi to the disk.

Macros
#define	TGINT_H
#define	SET_GINT_POINTER_H

Functions
template<typename T >
void	ModuleIO::set_gint_pointer (Gint_Gamma &gint_gamma, Gint_k &gint_k, typename TGint< T >::type *&gint)
template<>
void	ModuleIO::set_gint_pointer< double > (Gint_Gamma &gint_gamma, Gint_k &gint_k, typename TGint< double >::type *&gint)
template<>
void	ModuleIO::set_gint_pointer< std::complex< double > > (Gint_Gamma &gint_gamma, Gint_k &gint_k, typename TGint< std::complex< double > >::type *&gint)
template<typename TR >
std::set< Abfs::Vector3_Order< int > >	ModuleIO::get_R_range (const hamilt::HContainer< TR > &hR)
template<typename TR >
std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, TR > > >	ModuleIO::cal_HR_sparse (const hamilt::HContainer< TR > &hR, const int current_spin, const double sparse_thr)
template<>
std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, double > > >	ModuleIO::cal_HR_sparse (const hamilt::HContainer< double > &hR, const int current_spin, const double sparse_thr)
template<>
std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, std::complex< double > > > >	ModuleIO::cal_HR_sparse (const hamilt::HContainer< std::complex< double > > &hR, const int current_spin, 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, Gint_Gamma &gint_gamma, Gint_k &gint_k, 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

Macro Definition Documentation

SET_GINT_POINTER_H

#define SET_GINT_POINTER_H

TGINT_H

#define TGINT_H