write_wfc_nao.h File Reference

#include "source_base/matrix.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_psi/psi.h"
#include "source_base/vector3.h"
#include <vector>

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Namespaces
namespace	ModuleIO
	This class has two functions: restart psi from the previous calculation, and write psi to the disk.

Functions
template<typename T >
void	ModuleIO::write_wfc_nao (const int out_type, const bool out_app_flag, const psi::Psi< T > &psi, const ModuleBase::matrix &ekb, const ModuleBase::matrix &wg, const std::vector< ModuleBase::Vector3< double > > &kvec_c, const std::vector< int > &ik2iktot, const int nkstot, const Parallel_Orbitals &pv, const int nspin, const int istep)
void	ModuleIO::wfc_nao_write2file (const std::string &name, const double *ctot, const int nlocal, const int ik, const ModuleBase::matrix &ekb, const ModuleBase::matrix &wg, const bool &writeBinary, const bool &append_flag)
void	ModuleIO::wfc_nao_write2file_complex (const std::string &name, const std::complex< double > *ctot, const int nlocal, const int &ik, const ModuleBase::Vector3< double > &kvec_c, const ModuleBase::matrix &ekb, const ModuleBase::matrix &wg, const bool &writeBinary, const bool &append_flag)