write_vxc.hpp File Reference

#include "source_io/module_parameter/parameter.h"
#include "source_base/parallel_reduce.h"
#include "source_base/module_container/base/third_party/blas.h"
#include "source_base/module_external/scalapack_connector.h"
#include "source_lcao/module_operator_lcao/op_dftu_lcao.h"
#include "source_lcao/module_operator_lcao/veff_lcao.h"
#include "source_psi/psi.h"
#include "source_io/write_HS.h"
#include "source_io/filename.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
void	ModuleIO::set_para2d_MO (const Parallel_Orbitals &pv, const int nbands, Parallel_2D &p2d)
template<typename T >
std::vector< T >	ModuleIO::cVc (T *V, T *c, const int nbasis, const int nbands, const Parallel_Orbitals &pv, const Parallel_2D &p2d)
double	ModuleIO::get_real (const std::complex< double > &c)
double	ModuleIO::get_real (const double &d)
template<typename T >
double	ModuleIO::all_band_energy (const int ik, const std::vector< T > &mat_mo, const Parallel_2D &p2d, const ModuleBase::matrix &wg)
template<typename T >
std::vector< double >	ModuleIO::orbital_energy (const int ik, const int nbands, const std::vector< T > &mat_mo, const Parallel_2D &p2d)
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)
void	ModuleIO::write_orb_energy (const K_Vectors &kv, const int nspin0, const int nbands, const std::vector< std::vector< double > > &e_orb, const std::string &term, const std::string &label, const bool app=false)
template<typename TK , typename TR >
void	ModuleIO::write_Vxc (const int nspin, const int nbasis, const int drank, const Parallel_Orbitals *pv, const psi::Psi< TK > &psi, 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, const ModuleBase::matrix &wg, Grid_Driver &gd)
	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