evolve_psi.h File Reference

evolve the wave function This file originally belonged to file LCAO_evolve.cpp More...

#include "source_base/module_container/ATen/core/tensor.h"
#include "source_base/module_container/ATen/core/tensor_map.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_lcao/hamilt_lcao.h"

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Namespaces
namespace	module_rt

Functions
void	module_rt::evolve_psi (const int nband, const int nlocal, const Parallel_Orbitals *pv, hamilt::Hamilt< std::complex< double > > *p_hamilt, std::complex< double > *psi_k, std::complex< double > *psi_k_laststep, std::complex< double > *H_laststep, std::complex< double > *S_laststep, double *ekb, int htype, int propagator, std::ofstream &ofs_running, const int print_matrix)
template<typename Device >
void	module_rt::evolve_psi_tensor (const int nband, const int nlocal, const Parallel_Orbitals *pv, hamilt::Hamilt< std::complex< double > > *p_hamilt, ct::Tensor &psi_k, ct::Tensor &psi_k_laststep, ct::Tensor &H_laststep, ct::Tensor &S_laststep, ct::Tensor &ekb, int htype, int propagator, std::ofstream &ofs_running, const int print_matrix, const bool use_lapack)

Detailed Description

evolve the wave function This file originally belonged to file LCAO_evolve.cpp