lr_util.h File Reference

#include <cstddef>
#include <vector>
#include <utility>
#include "source_base/matrix.h"
#include "source_base/complexmatrix.h"
#include "source_base/parallel_2d.h"
#include "source_psi/psi.h"
#include <ATen/core/tensor.h>
#include "source_basis/module_pw/pw_basis.h"
#include "lr_util.hpp"

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Classes
struct	ToComplex< double >
struct	ToComplex< std::complex< double > >
struct	ToComplex< float >
struct	ToComplex< std::complex< float > >

Namespaces
namespace	LR_Util

Macros
#define	TO_COMPLEX_H

Typedefs
using	DAT = container::DataType
using	DEV = container::DeviceType

Functions
template<typename TCell >
int	LR_Util::cal_nelec (const TCell &ucell)
	=====================PHYSICS====================
int	LR_Util::cal_nocc (int nelec)
	=================PHYSICS====================
std::pair< ModuleBase::matrix, std::vector< std::pair< int, int > > >	LR_Util::set_ix_map_diagonal (bool mode, int nc, int nv)
	set the index map: ix to (ic, iv) and vice versa by diagonal traverse the c-v pairs leftdown -> rightup for mode 0, rightup -> leftdown for mode 1
template<typename T >
void	LR_Util::_deallocate_2order_nested_ptr (T **p2, size_t size)
	=================ALGORITHM====================
template<typename T >
void	LR_Util::_allocate_2order_nested_ptr (T **&p2, size_t size1, size_t size2)
	new 2d pointer
template<typename T >
ct::Tensor	LR_Util::newTensor (const ct::TensorShape &shape)
template<typename T >
void	LR_Util::matsym (const T *in, const int n, T *out)
template<typename T >
void	LR_Util::matsym (T *inout, const int n)
	calculate (A+A^T)/2 (in-place version)
template<typename T >
void	LR_Util::matsym (const T *in, const int n, const Parallel_2D &pmat, T *out)
template<typename T >
void	LR_Util::matsym (T *inout, const int n, const Parallel_2D &pmat)
template<typename T , typename Device >
psi::Psi< T, Device >	LR_Util::k1_to_bfirst_wrapper (const psi::Psi< T, Device > &psi_kfirst, int nk_in, int nbasis_in)
	psi(nk=1, nbands=nb, nk * nbasis) -> psi(nb, nk, nbasis) without memory copy
template<typename T , typename Device >
psi::Psi< T, Device >	LR_Util::bfirst_to_k1_wrapper (const psi::Psi< T, Device > &psi_bfirst)
	psi(nb, nk, nbasis) -> psi(nk=1, nbands=nb, nk * nbasis) without memory copy
void	LR_Util::setup_2d_division (Parallel_2D &pv, int nb, int gr, int gc)
	=================2D-block Parallel===============
void	LR_Util::setup_2d_division (Parallel_2D &pv, int nb, int gr, int gc, const int &blacs_ctxt_in)
template<typename T >
void	LR_Util::gather_2d_to_full (const Parallel_2D &pv, const T *submat, T *fullmat, bool col_first, int global_nrow, int global_ncol)
	gather 2d matrix to full matrix the defination of row and col is consistent with setup_2d_division
void	LR_Util::diag_lapack (const int &n, double *mat, double *eig)
	diagonalize a hermitian matrix
void	LR_Util::diag_lapack (const int &n, std::complex< double > *mat, double *eig)
void	LR_Util::diag_lapack_nh (const int &n, double *mat, std::complex< double > *eig)
	diagonalize a general matrix
void	LR_Util::diag_lapack_nh (const int &n, std::complex< double > *mat, std::complex< double > *eig)
std::string	LR_Util::tolower (const std::string &str)
	=================string option====================
std::string	LR_Util::toupper (const std::string &str)

Macro Definition Documentation

TO_COMPLEX_H

#define TO_COMPLEX_H

Typedef Documentation

DAT

using DAT = container::DataType

DEV

using DEV = container::DeviceType