write_dmr.h File Reference

#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
#include <string>

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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
std::string	ModuleIO::dmr_gen_fname (const int out_type, const int ispin, const bool append, const int istep)
void	ModuleIO::write_dmr_csr (std::string &fname, hamilt::HContainer< double > *dm_serial, const int istep)
void	ModuleIO::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)