lr_util.hpp File Reference

#include <cstddef>
#include "lr_util.h"
#include <algorithm>
#include "source_cell/unitcell.h"
#include "source_base/constants.h"
#include "source_hamilt/module_xc/xc_functional.h"

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Namespaces
namespace	LR_Util

Functions
template<typename TCell >
int	LR_Util::cal_nelec (const TCell &ucell)
	=====================PHYSICS====================
template<typename T , typename... Args>
std::unique_ptr< T >	LR_Util::make_unique (Args &&... args)
template<typename T >
void	LR_Util::_allocate_2order_nested_ptr (T **&p2, size_t size1, size_t size2)
	new 2d pointer
template<typename T >
void	LR_Util::_deallocate_2order_nested_ptr (T **p2, size_t size)
	=================ALGORITHM====================
double	LR_Util::get_conj (const double &x)
std::complex< double >	LR_Util::get_conj (const std::complex< double > &x)
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 >
psi::Psi< T >	LR_Util::get_psi_spin (const psi::Psi< T > &psi_in, const int &is, const int &nk)
	get the Psi wrapper of the selected spin from the Psi object
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
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