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Atomic-orbital Based Ab-initio Computation at UStc
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Public Member Functions | Private Types | Private Attributes | List of all members
psi::Psi< T, Device > Class Template Reference

#include <psi.h>

Collaboration diagram for psi::Psi< T, Device >:

Public Member Functions

 Psi ()
 
 Psi (const int nk_in, const int nbd_in, const int nbs_in, const std::vector< int > &ngk_in, const bool k_first_in)
 
 Psi (const Psi &psi_in)
 
template<typename T_in , typename Device_in = Device>
 Psi (const Psi< T_in, Device_in > &psi_in)
 
 Psi (T *psi_pointer, const int nk_in, const int nbd_in, const int nbs_in, const int current_nbasis_in, const bool k_first_in=true)
 
 Psi (const int nk_in, const int nbd_in, const int nbs_in, const int current_nbasis_in, const bool k_first_in)
 
 ~Psi ()
 
void set_all_psi (const T *another_pointer, const std::size_t size_in)
 
void zero_out ()
 
size_t size () const
 
Psi & operator= (const Psi &psi_in)
 
void resize (const int nks_in, const int nbands_in, const int nbasis_in)
 
T * get_pointer () const
 
T * get_pointer (const int &ikb) const
 
const int & get_nk () const
 
const int & get_nbands () const
 
const int & get_nbasis () const
 
void fix_k (const int ik) const
 
void fix_b (const int ib) const
 
void fix_kb (const int ik, const int ib) const
 
T & operator() (const int ikb1, const int ikb2, const int ibasis) const
 
T & operator() (const int ikb2, const int ibasis) const
 
T & operator() (const int ibasis) const
 
int get_current_k () const
 
int get_current_b () const
 
int get_current_nbas () const
 
const int & get_ngk (const int ik_in) const
 
const int * get_ngk_pointer () const
 
const bool & get_k_first () const
 
const Device * get_device () const
 
const int & get_psi_bias () const
 
const int & get_current_ngk () const
 
std::tuple< const T *, int > to_range (const Range &range) const
 
int get_npol () const
 

Private Types

using delete_memory_op = base_device::memory::delete_memory_op< T, Device >
 
using resize_memory_op = base_device::memory::resize_memory_op< T, Device >
 
using set_memory_op = base_device::memory::set_memory_op< T, Device >
 
using synchronize_memory_op = base_device::memory::synchronize_memory_op< T, Device, Device >
 

Private Attributes

T * psi = nullptr
 
Device * ctx = {}
 
int nk = 1
 
int nbands = 1
 
int nbasis = 1
 
int current_k = 0
 
int current_b = 0
 
int current_nbasis = 1
 
T * psi_current = nullptr
 
int psi_bias = 0
 
const int * ngk = nullptr
 
bool k_first = true
 
bool allocate_inside = true
 whether allocate psi inside Psi class
 

Member Typedef Documentation

◆ delete_memory_op

template<typename T , typename Device = base_device::DEVICE_CPU>
using psi::Psi< T, Device >::delete_memory_op = base_device::memory::delete_memory_op<T, Device>
private

◆ resize_memory_op

template<typename T , typename Device = base_device::DEVICE_CPU>
using psi::Psi< T, Device >::resize_memory_op = base_device::memory::resize_memory_op<T, Device>
private

◆ set_memory_op

template<typename T , typename Device = base_device::DEVICE_CPU>
using psi::Psi< T, Device >::set_memory_op = base_device::memory::set_memory_op<T, Device>
private

◆ synchronize_memory_op

template<typename T , typename Device = base_device::DEVICE_CPU>
using psi::Psi< T, Device >::synchronize_memory_op = base_device::memory::synchronize_memory_op<T, Device, Device>
private

Constructor & Destructor Documentation

◆ Psi() [1/6]

template<typename T , typename Device >
psi::Psi< T, Device >::Psi ( )

◆ Psi() [2/6]

template<typename T , typename Device >
psi::Psi< T, Device >::Psi ( const int  nk_in,
const int  nbd_in,
const int  nbs_in,
const std::vector< int > &  ngk_in,
const bool  k_first_in 
)

◆ Psi() [3/6]

template<typename T , typename Device >
psi::Psi< T, Device >::Psi ( const Psi< T, Device > &  psi_in)
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◆ Psi() [4/6]

template<typename T , typename Device >
template<typename T_in , typename Device_in >
psi::Psi< T, Device >::Psi ( const Psi< T_in, Device_in > &  psi_in)
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◆ Psi() [5/6]

template<typename T , typename Device >
psi::Psi< T, Device >::Psi ( T *  psi_pointer,
const int  nk_in,
const int  nbd_in,
const int  nbs_in,
const int  current_nbasis_in,
const bool  k_first_in = true 
)

◆ Psi() [6/6]

template<typename T , typename Device >
psi::Psi< T, Device >::Psi ( const int  nk_in,
const int  nbd_in,
const int  nbs_in,
const int  current_nbasis_in,
const bool  k_first_in 
)

◆ ~Psi()

template<typename T , typename Device >
psi::Psi< T, Device >::~Psi ( )

Member Function Documentation

◆ fix_b()

template<typename T , typename Device >
void psi::Psi< T, Device >::fix_b ( const int  ib) const

if k_first=true: choose band index, then Psi(ibasis) can reach Psi(ik, iband, ibasis) if k_first=false: choose band index, then Psi(ik, ibasis) can reach Psi(iband, ik, ibasis)

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◆ fix_k()

template<typename T , typename Device >
void psi::Psi< T, Device >::fix_k ( const int  ik) const

if k_first=true: choose k-point index , then Psi(iband, ibasis) can reach Psi(ik, iband, ibasis) if k_first=false: choose k-point index, then Psi(ibasis) can reach Psi(iband, ik, ibasis)

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◆ fix_kb()

template<typename T , typename Device >
void psi::Psi< T, Device >::fix_kb ( const int  ik,
const int  ib 
) const

choose k-point index and band index, then Psi(ibasis) can reach Psi(ik, iband, ibasis) for k_first=true or Psi(iband, ik, ibasis) for k_first=false

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◆ get_current_b()

template<typename T , typename Device >
int psi::Psi< T, Device >::get_current_b ( ) const
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◆ get_current_k()

template<typename T , typename Device >
int psi::Psi< T, Device >::get_current_k ( ) const
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◆ get_current_nbas()

template<typename T , typename Device >
int psi::Psi< T, Device >::get_current_nbas ( ) const
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◆ get_current_ngk()

template<typename T , typename Device >
const int & psi::Psi< T, Device >::get_current_ngk ( ) const
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◆ get_device()

template<typename T , typename Device >
const Device * psi::Psi< T, Device >::get_device ( ) const

◆ get_k_first()

template<typename T , typename Device >
const bool & psi::Psi< T, Device >::get_k_first ( ) const
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◆ get_nbands()

template<typename T , typename Device >
const int & psi::Psi< T, Device >::get_nbands ( ) const
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◆ get_nbasis()

template<typename T , typename Device >
const int & psi::Psi< T, Device >::get_nbasis ( ) const
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◆ get_ngk()

template<typename T , typename Device >
const int & psi::Psi< T, Device >::get_ngk ( const int  ik_in) const
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◆ get_ngk_pointer()

template<typename T , typename Device >
const int * psi::Psi< T, Device >::get_ngk_pointer ( ) const
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◆ get_nk()

template<typename T , typename Device >
const int & psi::Psi< T, Device >::get_nk ( ) const
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◆ get_npol()

template<typename T , typename Device >
int psi::Psi< T, Device >::get_npol ( ) const
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◆ get_pointer() [1/2]

template<typename T , typename Device >
T * psi::Psi< T, Device >::get_pointer ( ) const

◆ get_pointer() [2/2]

template<typename T , typename Device >
T * psi::Psi< T, Device >::get_pointer ( const int &  ikb) const

◆ get_psi_bias()

template<typename T , typename Device >
const int & psi::Psi< T, Device >::get_psi_bias ( ) const
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◆ operator()() [1/3]

template<typename T , typename Device >
T & psi::Psi< T, Device >::operator() ( const int  ibasis) const

◆ operator()() [2/3]

template<typename T , typename Device >
T & psi::Psi< T, Device >::operator() ( const int  ikb1,
const int  ikb2,
const int  ibasis 
) const

use operator "(ikb1, ikb2, ibasis)" to reach target element if k_first=true, ikb=ik, ikb2=iband if k_first=false, ikb=iband, ikb2=ik

◆ operator()() [3/3]

template<typename T , typename Device >
T & psi::Psi< T, Device >::operator() ( const int  ikb2,
const int  ibasis 
) const

use operator "(ikb2, ibasis)" to reach target element for current k if k_first=true, ikb2=iband if k_first=false, ikb2=ik

◆ operator=()

template<typename T , typename Device >
Psi< T, Device > & psi::Psi< T, Device >::operator= ( const Psi< T, Device > &  psi_in)
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◆ resize()

template<typename T , typename Device >
void psi::Psi< T, Device >::resize ( const int  nks_in,
const int  nbands_in,
const int  nbasis_in 
)
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◆ set_all_psi()

template<typename T , typename Device >
void psi::Psi< T, Device >::set_all_psi ( const T *  another_pointer,
const std::size_t  size_in 
)
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◆ size()

template<typename T , typename Device >
std::size_t psi::Psi< T, Device >::size ( ) const
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◆ to_range()

template<typename T , typename Device >
std::tuple< const T *, int > psi::Psi< T, Device >::to_range ( const Range &  range) const
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◆ zero_out()

template<typename T , typename Device >
void psi::Psi< T, Device >::zero_out ( )
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Member Data Documentation

◆ allocate_inside

template<typename T , typename Device = base_device::DEVICE_CPU>
bool psi::Psi< T, Device >::allocate_inside = true
private

whether allocate psi inside Psi class

◆ ctx

template<typename T , typename Device = base_device::DEVICE_CPU>
Device* psi::Psi< T, Device >::ctx = {}
private

◆ current_b

template<typename T , typename Device = base_device::DEVICE_CPU>
int psi::Psi< T, Device >::current_b = 0
mutableprivate

◆ current_k

template<typename T , typename Device = base_device::DEVICE_CPU>
int psi::Psi< T, Device >::current_k = 0
mutableprivate

◆ current_nbasis

template<typename T , typename Device = base_device::DEVICE_CPU>
int psi::Psi< T, Device >::current_nbasis = 1
mutableprivate

◆ k_first

template<typename T , typename Device = base_device::DEVICE_CPU>
bool psi::Psi< T, Device >::k_first = true
private

◆ nbands

template<typename T , typename Device = base_device::DEVICE_CPU>
int psi::Psi< T, Device >::nbands = 1
private

◆ nbasis

template<typename T , typename Device = base_device::DEVICE_CPU>
int psi::Psi< T, Device >::nbasis = 1
private

◆ ngk

template<typename T , typename Device = base_device::DEVICE_CPU>
const int* psi::Psi< T, Device >::ngk = nullptr
private

◆ nk

template<typename T , typename Device = base_device::DEVICE_CPU>
int psi::Psi< T, Device >::nk = 1
private

◆ psi

template<typename T , typename Device = base_device::DEVICE_CPU>
T* psi::Psi< T, Device >::psi = nullptr
private

◆ psi_bias

template<typename T , typename Device = base_device::DEVICE_CPU>
int psi::Psi< T, Device >::psi_bias = 0
mutableprivate

◆ psi_current

template<typename T , typename Device = base_device::DEVICE_CPU>
T* psi::Psi< T, Device >::psi_current = nullptr
mutableprivate
The documentation for this class was generated from the following files:
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