abacus-develop/write__dmr_8h_source.html

#ifndef MODULE_IO_WRITE_DMR_H

#define MODULE_IO_WRITE_DMR_H


#include "source_basis/module_ao/parallel_orbitals.h"

#include "source_lcao/module_hcontainer/hcontainer.h"


#include <string>


namespace ModuleIO

{


std::string dmr_gen_fname(const int out_type, const int ispin, const bool append = true, const int istep = -1);


void write_dmr_csr(std::string& fname, hamilt::HContainer<double>* dm_serial, const int istep);


void write_dmr(const std::vector<hamilt::HContainer<double>*> dmr,

               const Parallel_2D& paraV,

               const bool append,

               const int* iat2iwt,

               const int nat,

               const int istep);

} // namespace ModuleIO


#endif

Parallel_2D
This class packs the basic information of 2D-block-cyclic parallel distribution of an arbitrary matri...
Definition parallel_2d.h:12

hamilt::HContainer
Definition hcontainer.h:144

hcontainer.h

ModuleIO
This class has two functions: restart psi from the previous calculation, and write psi to the disk.
Definition cal_dos.h:9

ModuleIO::write_dmr
void write_dmr(const std::vector< hamilt::HContainer< double > * > dmr, const Parallel_2D &paraV, const bool append, const int *iat2iwt, const int nat, const int istep)
Definition write_dmr.cpp:66

ModuleIO::dmr_gen_fname
std::string dmr_gen_fname(const int out_type, const int ispin, const bool append, const int istep)
Definition write_dmr.cpp:12

ModuleIO::write_dmr_csr
void write_dmr_csr(std::string &fname, hamilt::HContainer< double > *dm_serial, const int istep)
Definition write_dmr.cpp:38

parallel_orbitals.h