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Atomic-orbital Based Ab-initio Computation at UStc
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sto_func.h
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1#ifndef STO_FUNC_H
2#define STO_FUNC_H
3
4template <typename REAL>
6{
7 public:
8 Sto_Func();
10 REAL tem; // temperature
11 REAL mu; // chemical potential
12 REAL* Emin = nullptr;
13 REAL* Emax = nullptr;
14 void set_E_range(REAL* Emin_in, REAL* Emax_in);
15
16 public:
17 REAL root_fd(REAL e) const;
18 REAL fd(REAL e) const;
19 REAL nroot_fd(REAL e) const;
20 REAL nfd(REAL e) const;
21 REAL nxfd(REAL e) const;
22 REAL fdlnfd(REAL e) const;
23 REAL nfdlnfd(REAL e) const;
24 REAL n_root_fdlnfd(REAL e) const;
25 REAL nroot_mfd(REAL e) const;
26
27 public:
28 REAL t;
29 REAL ncos(REAL e) const;
30 REAL nsin(REAL e) const;
31 REAL n_sin(REAL e) const;
32
33 public:
34 REAL sigma;
35 REAL targ_e;
36 REAL gauss(REAL e) const;
37 REAL ngauss(REAL e) const;
38 REAL nroot_gauss(REAL e) const;
39};
40
41#endif
Definition sto_func.h:6
REAL nfdlnfd(REAL e) const
Definition sto_func.cpp:105
REAL fdlnfd(REAL e) const
Definition sto_func.cpp:86
REAL tem
Definition sto_func.h:10
REAL nxfd(REAL e) const
Definition sto_func.cpp:72
REAL fd(REAL e) const
Definition sto_func.cpp:48
REAL n_root_fdlnfd(REAL e) const
Definition sto_func.cpp:126
REAL nroot_gauss(REAL e) const
Definition sto_func.cpp:212
REAL sigma
Definition sto_func.h:34
REAL n_sin(REAL e) const
Definition sto_func.cpp:178
REAL t
Definition sto_func.h:28
REAL * Emin
Definition sto_func.h:12
REAL nroot_mfd(REAL e) const
Definition sto_func.cpp:147
~Sto_Func()
Definition sto_func.h:9
REAL * Emax
Definition sto_func.h:13
REAL ncos(REAL e) const
Definition sto_func.cpp:160
REAL nroot_fd(REAL e) const
Definition sto_func.cpp:35
REAL root_fd(REAL e) const
Definition sto_func.cpp:24
REAL ngauss(REAL e) const
Definition sto_func.cpp:198
REAL gauss(REAL e) const
Definition sto_func.cpp:187
Sto_Func()
Definition test_hsolver_sdft.cpp:21
REAL nsin(REAL e) const
Definition sto_func.cpp:169
REAL mu
Definition sto_func.h:11
void set_E_range(REAL *Emin_in, REAL *Emax_in)
Definition sto_func.cpp:17
REAL nfd(REAL e) const
Definition sto_func.cpp:59
REAL targ_e
Definition sto_func.h:35