boundary_fix.h File Reference

Correct the discontinuity that occurs when crossing periodic boundary conditions. More...

#include "source_cell/unitcell.h"
#include "source_cell/klist.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_psi/psi.h"
#include "source_base/module_container/ATen/core/tensor.h"

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Namespaces
namespace	module_rt

Functions
void	module_rt::reset_matrix_boundary (const UnitCell &ucell, const K_Vectors &kv, const Parallel_Orbitals *pv, ct::Tensor &hk_last, ct::Tensor &sk_last, psi::Psi< std::complex< double > > *psi_last, const size_t len_hs)
	Add phases to the matrix and coefficient from the previous step to correct the boundary discontinuity.
void	module_rt::boundary_shift_mat (const std::complex< double > &phase, std::complex< double > *matk, const Parallel_Orbitals *pv, const size_t iat)
	Add extra phase to the matrix element belong to iat.
void	module_rt::boundary_shift_c (const std::complex< double > &phase, std::complex< double > *psi_k_last, const Parallel_Orbitals *pv, const size_t iat)
	Add extra phase to the wfc coefficient belong to iat.

Detailed Description

Correct the discontinuity that occurs when crossing periodic boundary conditions.