write_dmr.h

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#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, const int precision, hamilt::HContainer<double>* dm_serial, const int istep);
 
void write_dmr(const std::vector<hamilt::HContainer<double>*> dmr,
               const int precision,
               const Parallel_2D& paraV,
               const bool append,
               const int* iat2iwt,
               const int nat,
               const int istep);
} // namespace ModuleIO
 
#endif