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Atomic-orbital Based Ab-initio Computation at UStc
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Namespaces | Functions
upsi.h File Reference

apply U_operator to the wave function of the previous step for new wave function This file originally belonged to file LCAO_evolve.cpp More...

#include "source_base/module_container/ATen/core/tensor.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include <complex>
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Namespaces

namespace  module_rt
 

Functions

void module_rt::upsi (const Parallel_Orbitals *pv, const int nband, const int nlocal, const std::complex< double > *U_operator, const std::complex< double > *psi_k_laststep, std::complex< double > *psi_k, std::ofstream &ofs_running, const int print_matrix)
 apply U_operator to the wave function of the previous step for new wave function
 
void module_rt::upsi_tensor (const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &U_operator, const ct::Tensor &psi_k_laststep, ct::Tensor &psi_k, std::ofstream &ofs_running, const int print_matrix)
 
template<typename Device >
void module_rt::upsi_tensor_lapack (const Parallel_Orbitals *pv, const int nband, const int nlocal, const ct::Tensor &U_operator, const ct::Tensor &psi_k_laststep, ct::Tensor &psi_k, std::ofstream &ofs_running, const int print_matrix)
 

Detailed Description

apply U_operator to the wave function of the previous step for new wave function This file originally belonged to file LCAO_evolve.cpp