gint_tools.h File Reference

#include "grid_technique.h"
#include "source_estate/module_charge/charge.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
#include "source_base/array_pool.h"
#include <cstdlib>
#include <utility>

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Classes
class	Gint_inout

Namespaces
namespace	Gint_Tools

Enumerations
enum class	Gint_Tools::job_type {   Gint_Tools::vlocal , Gint_Tools::rho , Gint_Tools::force , Gint_Tools::tau ,   Gint_Tools::vlocal_meta , Gint_Tools::force_meta , Gint_Tools::dvlocal }

Functions
double	Gint_Tools::pow_int (const double base, const int exp)
void	Gint_Tools::get_vindex (const int bxyz, const int bx, const int by, const int bz, const int nplane, const int start_ind, const int ncyz, int *vindex)
	Get the vindex form the grid index.
void	Gint_Tools::get_gint_vldr3 (double *vldr3, const double *const vlocal, const int bxyz, const int bx, const int by, const int bz, const int nplane, const int start_ind, const int ncyz, const double dv)
	Get the vldr3 form the grid index.
void	Gint_Tools::get_block_info (const Grid_Technique &gt, const int bxyz, const int na_grid, const int grid_index, int *block_iw, int *block_index, int *block_size, bool **cal_flag)
	Get the information of a big grid index.
void	Gint_Tools::init_orb (double &dr_uniform, std::vector< double > &rcuts, UnitCell &ucell, const LCAO_Orbitals &orb, std::vector< std::vector< double > > &psi_u, std::vector< std::vector< double > > &dpsi_u, std::vector< std::vector< double > > &d2psi_u)
void	Gint_Tools::cal_psir_ylm (const Grid_Technique &gt, const int bxyz, const int na_grid, const int grid_index, const double delta_r, const int *const block_index, const int *const block_size, const bool *const *const cal_flag, double *const *const psir_ylm)
void	Gint_Tools::cal_dpsir_ylm (const Grid_Technique &gt, const int bxyz, const int na_grid, const int grid_index, const double delta_r, const int *const block_index, const int *const block_size, const bool *const *const cal_flag, double *const *const psir_ylm, double *const *const dpsir_ylm_x, double *const *const dpsir_ylm_y, double *const *const dpsir_ylm_z)
void	Gint_Tools::cal_dpsirr_ylm (const Grid_Technique &gt, const int bxyz, const int na_grid, const int grid_index, const int *const block_index, const int *const block_size, const bool *const *const cal_flag, double *const *const dpsir_ylm_x, double *const *const dpsir_ylm_y, double *const *const dpsir_ylm_z, double *const *const dpsirr_ylm)
void	Gint_Tools::cal_ddpsir_ylm (const Grid_Technique &gt, const int bxyz, const int na_grid, const int grid_index, const double delta_r, const int *const block_index, const int *const block_size, const bool *const *const cal_flag, double *const *const ddpsir_ylm_xx, double *const *const ddpsir_ylm_xy, double *const *const ddpsir_ylm_xz, double *const *const ddpsir_ylm_yy, double *const *const ddpsir_ylm_yz, double *const *const ddpsir_ylm_zz)
ModuleBase::Array_Pool< double >	Gint_Tools::get_psir_vlbr3 (const int bxyz, const int na_grid, const int LD_pool, const int *const block_index, const bool *const *const cal_flag, const double *const vldr3, const double *const *const psir_ylm)
void	Gint_Tools::mult_psi_DMR (const Grid_Technique &gt, const int bxyz, const int LD_pool, const int &grid_index, const int &na_grid, const int *const block_index, const int *const block_size, const bool *const *const cal_flag, const double *const *const psi, double *const *const psi_DMR, const hamilt::HContainer< double > *const DM, const bool if_symm)
std::pair< int, int >	Gint_Tools::cal_info (const int bxyz, const int ia1, const int ia2, const bool *const *const cal_flag)