Namespace for the wave-functions. More...

Classes
class	band_range
	Describe a range of bands. More...

class	device_memory_guard
	Helper class to allocate and copy wave-functions to/from device. More...

struct	shuffle_to

class	spin_range
	Describe a range of spins. More...

class	Wave_functions
	Wave-functions representation. More...

class	Wave_functions_base
	Base class for the wave-functions. More...

class	Wave_functions_fft
	Wave-fucntions in the FFT-friendly distribution. More...

class	Wave_functions_mt
	Wave-functions for the muffin-tin part of LAPW. More...

Typedefs
using	spin_index = strong_type< int, struct __spin_index_tag >

using	band_index = strong_type< int, struct __band_index_tag >

using	num_bands = strong_type< int, struct __num_bands_tag >

using	num_spins = strong_type< int, struct __num_spins_tag >

using	num_mag_dims = strong_type< int, struct __num_mag_dims_tag >

Enumerations
enum class	copy_to : unsigned int { none = 0b0000 , device = 0b0001 , host = 0b0010 }

Functions
copy_to	operator\| (copy_to a__, copy_to b__)

template<typename T , typename F >
static std::enable_if_t< std::is_scalar< F >::value, F >	inner_diag_local_aux (std::complex< T > z1__, std::complex< T > z2__)
	For real-type F (double or float). More...

template<typename T , typename F >
static std::enable_if_t<!std::is_scalar< F >::value, F >	inner_diag_local_aux (std::complex< T > z1__, std::complex< T > z2__)
	For complex-type F (complex<double> or complex<float>). More...

template<typename T , typename F >
static auto	inner_diag_local (sddk::memory_t mem__, wf::Wave_functions< T > const &lhs__, wf::Wave_functions_base< T > const &rhs__, wf::spin_range spins__, wf::num_bands num_wf__)

template<typename T , typename F >
auto	inner_diag (sddk::memory_t mem__, wf::Wave_functions< T > const &lhs__, wf::Wave_functions_base< T > const &rhs__, wf::spin_range spins__, wf::num_bands num_wf__)

template<typename T , typename F >
static std::enable_if_t< std::is_scalar< F >::value, std::complex< T > >	axpby_aux (F a__, std::complex< T > x__, F b__, std::complex< T > y__)
	For real-type F (double or float). More...

template<typename T , typename F >
static std::enable_if_t<!std::is_scalar< F >::value, std::complex< T > >	axpby_aux (F a__, std::complex< T > x__, F b__, std::complex< T > y__)
	For complex-type F (double or float). More...

template<typename T , typename F >
void	axpby (sddk::memory_t mem__, wf::spin_range spins__, wf::band_range br__, F const alpha__, wf::Wave_functions< T > const x__, F const beta__, wf::Wave_functions< T > y__)
	Perform y <- a * x + b * y type of operation. More...

template<typename T , typename F , typename G >
void	axpy_scatter (sddk::memory_t mem__, wf::spin_range spins__, F const alphas__, Wave_functions< T > const x__, G const idx__, Wave_functions< T > y__, int n__)

template<typename T , typename F = T>
void	copy (sddk::memory_t mem__, Wave_functions< T > const &in__, wf::spin_index s_in__, wf::band_range br_in__, Wave_functions< F > &out__, wf::spin_index s_out__, wf::band_range br_out__)
	Copy wave-functions. More...

template<typename T , typename F >
std::enable_if_t< std::is_same< T, real_type< F > >::value, void >	transform (::spla::Context &spla_ctx__, sddk::memory_t mem__, la::dmatrix< F > const &M__, int irow0__, int jcol0__, real_type< F > alpha__, Wave_functions< T > const &wf_in__, spin_index s_in__, band_range br_in__, real_type< F > beta__, Wave_functions< T > &wf_out__, spin_index s_out__, band_range br_out__)
	Apply linear transformation to the wave-functions. More...

template<typename T , typename F >
std::enable_if_t<!std::is_same< T, real_type< F > >::value, void >	transform (::spla::Context &spla_ctx__, sddk::memory_t mem__, la::dmatrix< F > const &M__, int irow0__, int jcol0__, real_type< F > alpha__, Wave_functions< T > const &wf_in__, spin_index s_in__, band_range br_in__, real_type< F > beta__, Wave_functions< T > &wf_out__, spin_index s_out__, band_range br_out__)

template<typename T >
void	scale_gamma_wf (sddk::memory_t mem__, wf::Wave_functions< T > const &wf__, wf::spin_range spins__, wf::band_range br__, T *scale__)
	Scale G=0 component of the wave-functions. More...

template<typename F , typename W , typename T >
std::enable_if_t< std::is_same< T, real_type< F > >::value, void >	inner (::spla::Context &spla_ctx__, sddk::memory_t mem__, spin_range spins__, W const &wf_i__, band_range br_i__, Wave_functions< T > const &wf_j__, band_range br_j__, la::dmatrix< F > &result__, int irow0__, int jcol0__)
	Compute inner product between the two sets of wave-functions. More...

template<typename T , typename F >
std::enable_if_t<!std::is_same< T, real_type< F > >::value, void >	inner (::spla::Context &spla_ctx__, sddk::memory_t mem__, spin_range spins__, Wave_functions< T > const &wf_i__, band_range br_i__, Wave_functions< T > const &wf_j__, band_range br_j__, la::dmatrix< F > &result__, int irow0__, int jcol0__)

template<typename T , typename F >
int	orthogonalize (::spla::Context &spla_ctx__, sddk::memory_t mem__, spin_range spins__, band_range br_old__, band_range br_new__, Wave_functions< T > const &wf_i__, Wave_functions< T > const &wf_j__, std::vector< Wave_functions< T > * > wfs__, la::dmatrix< F > &o__, Wave_functions< T > &tmp__, bool project_out__)
	Orthogonalize n new wave-functions to the N old wave-functions. More...

Detailed Description

Namespace for the wave-functions.

Typedef Documentation

◆ spin_index

using sirius::wf::spin_index = typedef strong_type<int, struct __spin_index_tag>

Definition at line 120 of file wave_functions.hpp.

◆ band_index

using sirius::wf::band_index = typedef strong_type<int, struct __band_index_tag>

Definition at line 122 of file wave_functions.hpp.

◆ num_bands

using sirius::wf::num_bands = typedef strong_type<int, struct __num_bands_tag>

Definition at line 124 of file wave_functions.hpp.

◆ num_spins

using sirius::wf::num_spins = typedef strong_type<int, struct __num_spins_tag>

Definition at line 125 of file wave_functions.hpp.

◆ num_mag_dims

using sirius::wf::num_mag_dims = typedef strong_type<int, struct __num_mag_dims_tag>

Definition at line 126 of file wave_functions.hpp.

Enumeration Type Documentation

◆ copy_to

enum class sirius::wf::copy_to : unsigned int

strong

Definition at line 219 of file wave_functions.hpp.

Function Documentation

◆ operator|()

copy_to sirius::wf::operator\|	(	copy_to	a__,
		copy_to	b__
	)

inline

Definition at line 225 of file wave_functions.hpp.

◆ inner_diag_local_aux() [1/2]

template<typename T , typename F >

static std::enable_if_t< std::is_scalar< F >::value, F > sirius::wf::inner_diag_local_aux	(	std::complex< T >	z1__,
		std::complex< T >	z2__
	)

inlinestatic

For real-type F (double or float).

Definition at line 1205 of file wave_functions.hpp.

◆ inner_diag_local_aux() [2/2]

template<typename T , typename F >

static std::enable_if_t<!std::is_scalar< F >::value, F > sirius::wf::inner_diag_local_aux	(	std::complex< T >	z1__,
		std::complex< T >	z2__
	)

inlinestatic

For complex-type F (complex<double> or complex<float>).

Definition at line 1213 of file wave_functions.hpp.

◆ inner_diag_local()

template<typename T , typename F >

static auto sirius::wf::inner_diag_local	(	sddk::memory_t	mem__,
		wf::Wave_functions< T > const &	lhs__,
		wf::Wave_functions_base< T > const &	rhs__,
		wf::spin_range	spins__,
		wf::num_bands	num_wf__
	)

static

Definition at line 1220 of file wave_functions.hpp.

◆ inner_diag()

template<typename T , typename F >

auto sirius::wf::inner_diag	(	sddk::memory_t	mem__,
		wf::Wave_functions< T > const &	lhs__,
		wf::Wave_functions_base< T > const &	rhs__,
		wf::spin_range	spins__,
		wf::num_bands	num_wf__
	)

Definition at line 1293 of file wave_functions.hpp.

◆ axpby_aux() [1/2]

template<typename T , typename F >

static std::enable_if_t< std::is_scalar< F >::value, std::complex< T > > sirius::wf::axpby_aux	(	F	a__,
		std::complex< T >	x__,
		F	b__,
		std::complex< T >	y__
	)

inlinestatic

For real-type F (double or float).

Definition at line 1305 of file wave_functions.hpp.

◆ axpby_aux() [2/2]

template<typename T , typename F >

static std::enable_if_t<!std::is_scalar< F >::value, std::complex< T > > sirius::wf::axpby_aux	(	F	a__,
		std::complex< T >	x__,
		F	b__,
		std::complex< T >	y__
	)

inlinestatic

For complex-type F (double or float).

Definition at line 1313 of file wave_functions.hpp.

◆ axpby()

template<typename T , typename F >

void sirius::wf::axpby	(	sddk::memory_t	mem__,
		wf::spin_range	spins__,
		wf::band_range	br__,
		F const *	alpha__,
		wf::Wave_functions< T > const *	x__,
		F const *	beta__,
		wf::Wave_functions< T > *	y__
	)

Perform y <- a * x + b * y type of operation.

Definition at line 1323 of file wave_functions.hpp.

◆ axpy_scatter()

template<typename T , typename F , typename G >

void sirius::wf::axpy_scatter	(	sddk::memory_t	mem__,
		wf::spin_range	spins__,
		F const *	alphas__,
		Wave_functions< T > const *	x__,
		G const *	idx__,
		Wave_functions< T > *	y__,
		int	n__
	)

Definition at line 1398 of file wave_functions.hpp.

◆ copy()

template<typename T , typename F = T>

void sirius::wf::copy	(	sddk::memory_t	mem__,
		Wave_functions< T > const &	in__,
		wf::spin_index	s_in__,
		wf::band_range	br_in__,
		Wave_functions< F > &	out__,
		wf::spin_index	s_out__,
		wf::band_range	br_out__
	)

Copy wave-functions.

Definition at line 1451 of file wave_functions.hpp.

◆ transform() [1/2]

template<typename T , typename F >

std::enable_if_t< std::is_same< T, real_type< F > >::value, void > sirius::wf::transform	(	::spla::Context &	spla_ctx__,
		sddk::memory_t	mem__,
		la::dmatrix< F > const &	M__,
		int	irow0__,
		int	jcol0__,
		real_type< F >	alpha__,
		Wave_functions< T > const &	wf_in__,
		spin_index	s_in__,
		band_range	br_in__,
		real_type< F >	beta__,
		Wave_functions< T > &	wf_out__,
		spin_index	s_out__,
		band_range	br_out__
	)

inline

Apply linear transformation to the wave-functions.

Template Parameters

T	Precision type of the wave-functions (float or double).
F	Type of the subspace and transformation matrix (float or double for Gamma-point calculation, complex<float> or complex<double> otherwise).

Parameters

[in]	spla_ctx	Context of the SPLA library.
[in]	mem	Location of the input wave-functions (host or device).
[in]	M	The whole transformation matrix.
[in]	irow0	Location of the 1st row of the transfoormation sub-matrix.
[in]	jcol0	Location of the 1st column of the transfoormation sub-matrix.

Definition at line 1490 of file wave_functions.hpp.

◆ transform() [2/2]

template<typename T , typename F >

std::enable_if_t<!std::is_same< T, real_type< F > >::value, void > sirius::wf::transform	(	::spla::Context &	spla_ctx__,
		sddk::memory_t	mem__,
		la::dmatrix< F > const &	M__,
		int	irow0__,
		int	jcol0__,
		real_type< F >	alpha__,
		Wave_functions< T > const &	wf_in__,
		spin_index	s_in__,
		band_range	br_in__,
		real_type< F >	beta__,
		Wave_functions< T > &	wf_out__,
		spin_index	s_out__,
		band_range	br_out__
	)

inline

Definition at line 1521 of file wave_functions.hpp.

◆ scale_gamma_wf()

template<typename T >

void sirius::wf::scale_gamma_wf	(	sddk::memory_t	mem__,
		wf::Wave_functions< T > const &	wf__,
		wf::spin_range	spins__,
		wf::band_range	br__,
		T *	scale__
	)

inline

Scale G=0 component of the wave-functions.

This is needed for the Gamma-point calculation to exclude the double-counting of G=0 term.

Definition at line 1552 of file wave_functions.hpp.

◆ inner() [1/2]

template<typename F , typename W , typename T >

std::enable_if_t< std::is_same< T, real_type< F > >::value, void > sirius::wf::inner	(	::spla::Context &	spla_ctx__,
		sddk::memory_t	mem__,
		spin_range	spins__,
		W const &	wf_i__,
		band_range	br_i__,
		Wave_functions< T > const &	wf_j__,
		band_range	br_j__,
		la::dmatrix< F > &	result__,
		int	irow0__,
		int	jcol0__
	)

inline

Compute inner product between the two sets of wave-functions.

Template Parameters

T	Precision type of the wave-functions (float or double).
F	Type of the subspace (float or double for Gamma-point calculation, complex<float> or complex<double> otherwise).

Parameters

[in]	spla_ctx	Context of the SPLA library.
[in]	mem	Location of the input wave-functions (host or device).
[in]	spins	Spin range of the wave-functions.
[in]	wf_i	Left hand side of <wf_i \| wf_j> product.
[in]	br_i	Band range of the <wf_i\| wave-functions.
[in]	wf_j	Right hand side of <wf_i \| wf_j> product.
[in]	br_j	Band range of the \|wf_j> wave-functions.
[out]	result	Resulting inner product matrix.
[in]	irow0	Starting row of the output sub-block.
[in]	jcol0	Starting column of the output sub-block.

Returns: None

Depending on the spin range this functions computes the inner product between individaul spin components or between full spinor wave functions:

\[ M_{irow0+i,jcol0+j} = \sum_{\sigma=s0}^{s1} \langle \phi_{i0 + i}^{\sigma} | \phi_{j0 + j}^{\sigma} \rangle \]

where i0 and j0 and the dimensions of the resulting inner product matrix are determined by the band ranges for bra- and ket- states.

The location of the wave-functions data is determined by the mem parameter. The result is always returned in the CPU memory. If resulting matrix is allocated on the GPU memory, the result is copied to GPU as well.

Definition at line 1622 of file wave_functions.hpp.

◆ inner() [2/2]

template<typename T , typename F >

std::enable_if_t<!std::is_same< T, real_type< F > >::value, void > sirius::wf::inner	(	::spla::Context &	spla_ctx__,
		sddk::memory_t	mem__,
		spin_range	spins__,
		Wave_functions< T > const &	wf_i__,
		band_range	br_i__,
		Wave_functions< T > const &	wf_j__,
		band_range	br_j__,
		la::dmatrix< F > &	result__,
		int	irow0__,
		int	jcol0__
	)

inline

Definition at line 1693 of file wave_functions.hpp.

◆ orthogonalize()

template<typename T , typename F >

int sirius::wf::orthogonalize	(	::spla::Context &	spla_ctx__,
		sddk::memory_t	mem__,
		spin_range	spins__,
		band_range	br_old__,
		band_range	br_new__,
		Wave_functions< T > const &	wf_i__,
		Wave_functions< T > const &	wf_j__,
		std::vector< Wave_functions< T > * >	wfs__,
		la::dmatrix< F > &	o__,
		Wave_functions< T > &	tmp__,
		bool	project_out__
	)

Orthogonalize n new wave-functions to the N old wave-functions.

Orthogonalize sets of wave-fuctionsfuctions.

Template Parameters

T	Precision of the wave-functions (float or double).
F	Type of the inner-product matrix (float, double or complex).

Parameters

[in]	spla_ctx	SPLA library context.
[in]	mem	Location of the wave-functions data.
[in]	spins	Spin index range.
[in]	br_old	Band range of the functions that are alredy orthogonal and that will be peojected out.
[in]	br_new	Band range of the functions that needed to be orthogonalized.
[in]	wf_i	The <wf_i\| states used to compute overlap matrix O_{ij}.
[in]	wf_j	The \|wf_j> states used to compute overlap matrix O_{ij}.
	[out	wfs List of wave-functions sets (typically phi, hphi and sphi).
[out]	o	Work matrix to compute overlap <wf_i\|wf_j>
[out]	tmp	Temporary wave-functions to store intermediate results.
[in]	project_out	Project out old subspace (if this was not done before).

Returns: Number of linearly independent wave-functions found.

Definition at line 1747 of file wave_functions.hpp.

Classes

Typedefs

Enumerations

Functions

Detailed Description

Typedef Documentation

◆ spin_index

◆ band_index

◆ num_bands

◆ num_spins

◆ num_mag_dims

Enumeration Type Documentation

◆ copy_to

Function Documentation

◆ operator|()

◆ inner_diag_local_aux() [1/2]

◆ inner_diag_local_aux() [2/2]

◆ inner_diag_local()

◆ inner_diag()

◆ axpby_aux() [1/2]

◆ axpby_aux() [2/2]

◆ axpby()

◆ axpy_scatter()

◆ copy()

◆ transform() [1/2]

◆ transform() [2/2]

◆ scale_gamma_wf()

◆ inner() [1/2]

◆ inner() [2/2]

◆ orthogonalize()