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Atomic-orbital Based Ab-initio Computation at UStc
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print_cell.h
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1#ifndef PRINT_CELL_H
2#define PRINT_CELL_H
3
4#include "atom_spec.h"
6namespace unitcell
7{
8 void print_tau(Atom* atoms,
9 const std::string& Coordinate,
10 const int ntype,
11 const double lat0,
12 std::ofstream &ofs);
13
31 void print_stru_file(const UnitCell& ucell,
32 const Atom* atoms,
33 const ModuleBase::Matrix3& latvec,
34 const std::string& fn,
35 const int& nspin = 1,
36 const bool& direct = false,
37 const bool& vel = false,
38 const bool& magmom = false,
39 const bool& orb = false,
40 const bool& dpks_desc = false,
41 const int& iproc = 0);
42}
43
44#endif
Definition atom_spec.h:7
3x3 matrix and related mathamatical operations
Definition matrix3.h:19
Definition unitcell.h:16
Definition bcast_cell.cpp:9
void print_stru_file(const UnitCell &ucell, const Atom *atoms, const ModuleBase::Matrix3 &latvec, const std::string &fn, const int &nspin, const bool &direct, const bool &vel, const bool &magmom, const bool &orb, const bool &dpks_desc, const int &iproc)
UnitCell class is too heavy, this function would be moved elsewhere. Print STRU file respect to given...
Definition print_cell.cpp:79
void print_tau(Atom *atoms, const std::string &Coordinate, const int ntype, const double lat0, std::ofstream &ofs)
Definition print_cell.cpp:11