write_vxc_lip.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_pw/module_pwdft/operator_pw/veff_pw.h"
#include "source_psi/psi.h"
#include "source_cell/unitcell.h"
#include "source_cell/klist.h"
#include "source_estate/module_pot/potential_new.h"
#include "source_io/write_HS.h"
#include "source_io/filename.h"
#include <type_traits>

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

Typedefs
template<typename T >
using	ModuleIO::Real = typename GetTypeReal< T >::type

Functions
template<typename FPTYPE >
FPTYPE	ModuleIO::get_real (const std::complex< FPTYPE > &c)
template<typename FPTYPE >
FPTYPE	ModuleIO::get_real (const FPTYPE &d)
template<typename T >
std::vector< T >	ModuleIO::cVc (T *const V, T *const c, int nbasis, int nbands)
template<typename FPTYPE >
std::vector< std::complex< FPTYPE > >	ModuleIO::psi_Hpsi (std::complex< FPTYPE > *const psi, std::complex< FPTYPE > *const hpsi, const int nbasis, const int nbands)
template<typename FPTYPE >
std::vector< FPTYPE >	ModuleIO::orbital_energy (const int ik, const int nbands, const std::vector< std::complex< FPTYPE > > &mat_mo)
template<typename FPTYPE >
FPTYPE	ModuleIO::all_band_energy (const int ik, const int nbands, const std::vector< std::complex< FPTYPE > > &mat_mo, const ModuleBase::matrix &wg)
template<typename FPTYPE >
FPTYPE	ModuleIO::all_band_energy (const int ik, const std::vector< FPTYPE > &orbital_energy, const ModuleBase::matrix &wg)
template<typename FPTYPE >
void	ModuleIO::write_Vxc (int nspin, int naos, int drank, const psi::Psi< std::complex< FPTYPE > > &psi_pw, const UnitCell &ucell, Structure_Factor &sf, surchem &solvent, const ModulePW::PW_Basis_K &wfc_basis, const ModulePW::PW_Basis &rho_basis, const ModulePW::PW_Basis &rhod_basis, const ModuleBase::matrix &vloc, const Charge &chg, const K_Vectors &kv, const ModuleBase::matrix &wg)
	write the Vxc matrix in KS orbital representation, usefull for GW calculation including terms: local/semi-local XC and EXX