ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
Loading...
Searching...
No Matches
psi_initializer_atomic_random.h
Go to the documentation of this file.
1#ifndef PSI_INITIALIZER_ATOMIC_RANDOM_H
2#define PSI_INITIALIZER_ATOMIC_RANDOM_H
6
7/*
8Psi (planewave based wavefunction) initializer: atomic+random
9*/
10template <typename T>
12{
13 private:
14 using Real = typename GetTypeReal<T>::type;
15
16 public:
18 {
19 this->method_ = "atomic+random";
20 this->mixing_coef_ = 0.05;
21 }
23
25 virtual void initialize(const Structure_Factor*, //< structure factor
26 const ModulePW::PW_Basis_K*, //< planewave basis
27 const UnitCell*, //< unit cell
28 const K_Vectors*, //< kpoints
29 const int& = 1, //< random seed
30 const pseudopot_cell_vnl* = nullptr, //< nonlocal pseudopotential
31 const int& = 0) override; //< MPI rank
32
33 virtual void init_psig(T* psig, const int& ik) override;
34
35 private:
36};
37#endif
Definition klist.h:13
Special pw_basis class. It includes different k-points.
Definition pw_basis_k.h:57
Definition structure_factor.h:11
Definition unitcell.h:16
Definition VNL_in_pw.h:21
Definition psi_initializer_atomic_random.h:12
typename GetTypeReal< T >::type Real
Definition psi_initializer_atomic_random.h:14
virtual void initialize(const Structure_Factor *, const ModulePW::PW_Basis_K *, const UnitCell *, const K_Vectors *, const int &=1, const pseudopot_cell_vnl *=nullptr, const int &=0) override
initialize the psi_initializer with external data and methods
Definition psi_initializer_atomic_random.cpp:6
virtual void init_psig(T *psig, const int &ik) override
CENTRAL FUNCTION: init psi in pw basis.
Definition psi_initializer_atomic_random.cpp:18
psi_initializer_atomic_random()
Definition psi_initializer_atomic_random.h:17
~psi_initializer_atomic_random()
Definition psi_initializer_atomic_random.h:22
Definition psi_initializer_atomic.h:11
double mixing_coef_
mixing coefficient for atomic+random and nao+random
Definition psi_initializer.h:138
std::string method_
method name
Definition psi_initializer.h:136
#define T
Definition exp.cpp:237
T type
Definition macros.h:8