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Atomic-orbital Based Ab-initio Computation at UStc
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write_dos_lcao.h
Go to the documentation of this file.
1#ifndef WRITE_DOS_LCAO_H
2#define WRITE_DOS_LCAO_H
3
4#include "source_base/matrix.h" // use matrix
5#include "source_cell/klist.h" // use K_Vectors
6#include "source_psi/psi.h" // use psi::Psi<T>
7#include "source_hamilt/hamilt.h" // use hamilt::Hamilt<T>
8#include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals
9#include "source_estate/fp_energy.h" // use elecstate::efermi
10
11
12namespace ModuleIO
13{
17 template <typename T>
18 void write_dos_lcao(
19 const psi::Psi<T>* psi, // LCAO wave functions
20 hamilt::Hamilt<T>* p_ham, // Hamiltonian
21 const Parallel_Orbitals &pv, // Parallel scheme for LCAO wave functions
22 const UnitCell& ucell, // Unit cell information
23 const K_Vectors& kv, // k-point information in Brillouin zone
24 const int nbands, // Number of bands
25 const elecstate::efermi &energy_fermi, // Fermi energy
26 const ModuleBase::matrix& ekb, // Eigenvalues per k-point and band
27 const ModuleBase::matrix& wg, // Weights of eigenvalues
28 const double& dos_edelta_ev, // Delta energy
29 const double& dos_scale,
30 const double& bcoeff,
31 const bool out_app_flag,
32 const int istep,
33 std::ofstream &ofs_running);
34}
35#endif
Definition klist.h:13
Definition matrix.h:19
Definition parallel_orbitals.h:9
Definition unitcell.h:16
Definition hamilt.h:16
Definition psi.h:37
This file contains all energies about first-principle calculations.
This class has two functions: restart psi from the previous calculation, and write psi to the disk.
Definition cal_dos.h:9
void write_dos_lcao(const psi::Psi< T > *psi, hamilt::Hamilt< T > *p_ham, const Parallel_Orbitals &pv, const UnitCell &ucell, const K_Vectors &kv, const int nbands, const elecstate::efermi &energy_fermi, const ModuleBase::matrix &ekb, const ModuleBase::matrix &wg, const double &dos_edelta_ev, const double &dos_scale, const double &bcoeff, const bool out_app_flag, const int istep, std::ofstream &ofs_running)
calculate density of states(DOS), partial density of states(PDOS), and mulliken charge for LCAO base
Definition write_dos_lcao.cpp:12
Definition exx_lip.h:23
Fermi energies.
Definition fp_energy.h:63