output_log.cpp File Reference

#include "output_log.h"
#include "source_io/module_parameter/parameter.h"
#include "source_base/constants.h"
#include "source_base/formatter.h"
#include "source_base/global_variable.h"
#include "source_base/parallel_comm.h"
#include <mpi.h>

Include dependency graph for output_log.cpp:

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

Functions
void	ModuleIO::output_convergence_after_scf (const bool &convergence, double &energy, std::ofstream &ofs_running=GlobalV::ofs_running)
	output if is convergence and energy after scf
void	ModuleIO::output_after_relax (bool conv_ion, bool conv_esolver, std::ofstream &ofs_running=GlobalV::ofs_running)
	output after relaxation
void	ModuleIO::output_efermi (const bool &convergence, double &efermi, std::ofstream &ofs_running=GlobalV::ofs_running)
	output the fermi energy
void	ModuleIO::output_vacuum_level (const UnitCell *ucell, const double *const *rho, const double *v_elecstat, const int &nx, const int &ny, const int &nz, const int &nxyz, const int &nrxx, const int &nplane, const int &startz_current, std::ofstream &ofs_running=GlobalV::ofs_running)
	calculate and output the vacuum level We first determine the vacuum direction, then get the vacuum position based on the minimum of charge density, finally output the vacuum level, i.e., the electrostatic potential at the vacuum position.
void	ModuleIO::print_force (std::ofstream &ofs, const UnitCell &cell, const std::string &name, const ModuleBase::matrix &force, bool ry=true)
	output atomic forces
void	ModuleIO::print_stress (const std::string &name, const ModuleBase::matrix &scs, const bool screen, const bool ry, std::ofstream &ofs)
	output stress components
void	ModuleIO::write_head (std::ofstream &ofs_running, const int &istep, const int &iter, const std::string &basisname)
	write head for scf iteration
void	ModuleIO::write_head_td (std::ofstream &ofs_running, const int &istep, const int &estep, const int &iter, const std::string &basisname)
	write head for scf iteration