gint_interface.h File Reference

#include <vector>
#include "source_lcao/module_hcontainer/hcontainer.h"
#include "gint_type.h"
#include "gint_dvlocal.h"

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Namespaces
namespace	ModuleGint

Functions
void	ModuleGint::cal_gint_vl (const double *vr_eff, HContainer< double > *hR)
void	ModuleGint::cal_gint_vl (std::vector< const double * > vr_eff, HContainer< std::complex< double > > *hR)
void	ModuleGint::cal_gint_vl_metagga (const double *vr_eff, const double *vfork, HContainer< double > *hR)
void	ModuleGint::cal_gint_vl_metagga (std::vector< const double * > vr_eff, std::vector< const double * > vofk, HContainer< std::complex< double > > *hR)
void	ModuleGint::cal_gint_rho (const std::vector< HContainer< double > * > &dm_vec, const int nspin, double **rho, bool is_dm_symm)
void	ModuleGint::cal_gint_tau (const std::vector< HContainer< double > * > &dm_vec, const int nspin, double **tau)
void	ModuleGint::cal_gint_fvl (const int nspin, const std::vector< const double * > &vr_eff, const std::vector< HContainer< double > * > &dm_vec, const bool isforce, const bool isstress, ModuleBase::matrix *fvl, ModuleBase::matrix *svl)
void	ModuleGint::cal_gint_fvl_meta (const int nspin, const std::vector< const double * > &vr_eff, const std::vector< const double * > &vofk, const std::vector< HContainer< double > * > &dm_vec, const bool isforce, const bool isstress, ModuleBase::matrix *fvl, ModuleBase::matrix *svl)
void	ModuleGint::cal_dvlocal_R_sparseMatrix (const int nspin, const int npol, const int current_spin, const int nlocal, const double sparse_thr, const double *vr_eff, const Parallel_Orbitals &pv, const UnitCell &ucell, const Grid_Driver &gdriver, LCAO_HS_Arrays &hs_arrays)