#include <diago_iter_assist.h>

Collaboration diagram for hsolver::DiagoIterAssist< T, Device >:

Static Public Member Functions
static void	diag_subspace (const hamilt::Hamilt< T, Device > const pHamilt, const psi::Psi< T, Device > &psi, psi::Psi< T, Device > &evc, Real en, int n_band=0, const bool is_S_orthogonal=false)
	Diagonalizes the Hamiltonian in a subspace defined by the given wavefunction.

static void	diag_subspace_init (hamilt::Hamilt< T, Device > pHamilt, const T psi, int psi_nr, int psi_nc, psi::Psi< T, Device > &evc, Real en, const std::function< void(T , const int)> &add_to_hcc=[](T null, const int n) {}, const std::function< void(const T const, const int, const int)> &export_vcc=[](const T *null, const int n, const int m) {})
	use LAPACK to diagonalize the Hamiltonian matrix

static void	diag_heevx (const int nstart, const int nbands, const T hcc, const int ldh, Real e, T *vcc)

static void	diag_hegvd (const int nstart, const int nbands, const T hcc, T sc, const int ldh, Real e, T vcc)

static void	cal_hs_subspace (const hamilt::Hamilt< T, Device > pHamilt, const psi::Psi< T, Device > &psi, T hcc, T *scc)
	calculate Hamiltonian and overlap matrix in subspace spanned by nstart states psi

static void	diag_responce (const T hcc, T scc, const int nbands, const T mat_in, T mat_out, int mat_col, Real *en)
	calculate the response matrix from rotation matrix solved by diagonalization of H and S matrix

static void	diag_subspace_psi (const T hcc, T scc, const int dim_subspace, psi::Psi< T, Device > &evc, Real *en)
	calculate the response wavefunction psi from rotation matrix solved by diagonalization of H and S matrix

static bool	test_exit_cond (const int &ntry, const int &notconv)

Static Public Attributes
static Real	PW_DIAG_THR = 1.0e-2

static int	PW_DIAG_NMAX = 30

static Real	LCAO_DIAG_THR = 1.0e-12

static int	LCAO_DIAG_NMAX = 50

static Real	avg_iter = 0.0
	average steps of last cg diagonalization for each band.

static bool	need_subspace = false

static int	SCF_ITER = 0

Private Types
using	Real = typename GetTypeReal< T >::type

using	hpsi_info = typename hamilt::Operator< T, Device >::hpsi_info

using	setmem_var_op = base_device::memory::set_memory_op< Real, Device >

using	resmem_var_op = base_device::memory::resize_memory_op< Real, Device >

using	delmem_var_op = base_device::memory::delete_memory_op< Real, Device >

using	syncmem_var_op = base_device::memory::synchronize_memory_op< Real, Device, Device >

using	syncmem_var_h2d_op = base_device::memory::synchronize_memory_op< Real, base_device::DEVICE_GPU, base_device::DEVICE_CPU >

using	syncmem_var_d2h_op = base_device::memory::synchronize_memory_op< Real, base_device::DEVICE_CPU, base_device::DEVICE_GPU >

using	setmem_complex_op = base_device::memory::set_memory_op< T, Device >

using	resmem_complex_op = base_device::memory::resize_memory_op< T, Device >

using	delmem_complex_op = base_device::memory::delete_memory_op< T, Device >

using	syncmem_complex_op = base_device::memory::synchronize_memory_op< T, Device, Device >

using	syncmem_complex_h2d_op = base_device::memory::synchronize_memory_op< T, Device, base_device::DEVICE_CPU >

using	syncmem_complex_d2h_op = base_device::memory::synchronize_memory_op< T, base_device::DEVICE_CPU, Device >

Static Private Attributes
static constexpr const Device *	ctx = {}

static T	one = static_cast<T>(1.0)

static T	zero = static_cast<T>(0.0)

Member Typedef Documentation

◆ delmem_complex_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::delmem_complex_op = base_device::memory::delete_memory_op<T, Device>

private

◆ delmem_var_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::delmem_var_op = base_device::memory::delete_memory_op<Real, Device>

private

◆ hpsi_info

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::hpsi_info = typename hamilt::Operator<T, Device>::hpsi_info

private

◆ Real

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::Real = typename GetTypeReal<T>::type

private

◆ resmem_complex_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::resmem_complex_op = base_device::memory::resize_memory_op<T, Device>

private

◆ resmem_var_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::resmem_var_op = base_device::memory::resize_memory_op<Real, Device>

private

◆ setmem_complex_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::setmem_complex_op = base_device::memory::set_memory_op<T, Device>

private

◆ setmem_var_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::setmem_var_op = base_device::memory::set_memory_op<Real, Device>

private

◆ syncmem_complex_d2h_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::syncmem_complex_d2h_op = base_device::memory::synchronize_memory_op<T, base_device::DEVICE_CPU, Device>

private

◆ syncmem_complex_h2d_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::syncmem_complex_h2d_op = base_device::memory::synchronize_memory_op<T, Device, base_device::DEVICE_CPU>

private

◆ syncmem_complex_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::syncmem_complex_op = base_device::memory::synchronize_memory_op<T, Device, Device>

private

◆ syncmem_var_d2h_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::syncmem_var_d2h_op = base_device::memory::synchronize_memory_op<Real, base_device::DEVICE_CPU, base_device::DEVICE_GPU>

private

◆ syncmem_var_h2d_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::syncmem_var_h2d_op = base_device::memory::synchronize_memory_op<Real, base_device::DEVICE_GPU, base_device::DEVICE_CPU>

private

◆ syncmem_var_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using hsolver::DiagoIterAssist< T, Device >::syncmem_var_op = base_device::memory::synchronize_memory_op<Real, Device, Device>

private

Member Function Documentation

◆ cal_hs_subspace()

template<typename T , typename Device >

void hsolver::DiagoIterAssist< T, Device >::cal_hs_subspace	(	const hamilt::Hamilt< T, Device > *	pHamilt,
		const psi::Psi< T, Device > &	psi,
		T *	hcc,
		T *	scc
	)

static

calculate Hamiltonian and overlap matrix in subspace spanned by nstart states psi

Parameters

pHamilt	: hamiltonian operator carrier
psi	: wavefunction
hcc	: Hamiltonian matrix
scc	: overlap matrix

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◆ diag_heevx()

template<typename T , typename Device >

void hsolver::DiagoIterAssist< T, Device >::diag_heevx	(	const int	nstart,
		const int	nbands,
		const T *	hcc,
		const int	ldh,
		Real *	e,
		T *	vcc
	)

static

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◆ diag_hegvd()

template<typename T , typename Device >

void hsolver::DiagoIterAssist< T, Device >::diag_hegvd	(	const int	nstart,
		const int	nbands,
		const T *	hcc,
		T *	sc,
		const int	ldh,
		Real *	e,
		T *	vcc
	)

static

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◆ diag_responce()

template<typename T , typename Device >

void hsolver::DiagoIterAssist< T, Device >::diag_responce	(	const T *	hcc,
		T *	scc,
		const int	nbands,
		const T *	mat_in,
		T *	mat_out,
		int	mat_col,
		Real *	en
	)

static

calculate the response matrix from rotation matrix solved by diagonalization of H and S matrix

Parameters

hcc	: Hamiltonian matrix
scc	: overlap matrix
nbands	: number of bands
mat_in	: input matrix to be rotated
mat_out	: output matrix to be rotated
mat_col	: number of columns of target matrix
en	: eigenvalues

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◆ diag_subspace()

template<typename T , typename Device >

void hsolver::DiagoIterAssist< T, Device >::diag_subspace	(	const hamilt::Hamilt< T, Device > *const	pHamilt,
		const psi::Psi< T, Device > &	psi,
		psi::Psi< T, Device > &	evc,
		Real *	en,
		int	n_band = `0`,
		const bool	is_S_orthogonal = `false`
	)

static

Diagonalizes the Hamiltonian in a subspace defined by the given wavefunction.

This static function computes the eigenvalues and eigenvectors of the Hamiltonian within the subspace spanned by the provided wavefunction psi. The resulting eigenvectors are stored in evc, and the corresponding eigenvalues are written to en.

Template Parameters

T	Data type for computation (e.g., float, double).
Device	Device type for computation (e.g., CPU, GPU).

Parameters

pHamilt	Pointer to the Hamiltonian object.
psi	Input wavefunction defining the subspace.
evc	Output container for computed eigenvectors.
en	Output array for computed eigenvalues.
n_band	Number of bands (eigenvalues/eigenvectors) to compute. Default is 0 (all).
is_S_orthogonal	If true, assumes the input wavefunction is already orthogonalized.

temporary array for calculation of evc

< if temp and evc share the same memory

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◆ diag_subspace_init()

template<typename T , typename Device >

void hsolver::DiagoIterAssist< T, Device >::diag_subspace_init	(	hamilt::Hamilt< T, Device > *	pHamilt,
		const T *	psi,
		int	psi_nr,
		int	psi_nc,
		psi::Psi< T, Device > &	evc,
		Real *	en,
		const std::function< void(T *, const int)> &	add_to_hcc = `[](T* null, const int n) {}`,
		const std::function< void(const T *const, const int, const int)> &	export_vcc = `[](const T* null, const int n, const int m) {}`
	)

static

use LAPACK to diagonalize the Hamiltonian matrix

Parameters

pHamilt	interface to hamiltonian
psi	wavefunction to diagonalize
psi_nr	number of rows (nbands)
psi_nc	number of columns (nbasis)
evc	new wavefunction
en	eigenenergies

Note: exception handle: if there is no operator initialized in Hamilt, will directly copy value from psi to evc, and return all - zero eigenenergies.

this part only for test, eigenvector would have different phase caused by micro numerical perturbation set 8 bit effective accuracy would help for debugging

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◆ diag_subspace_psi()

template<typename T , typename Device >

void hsolver::DiagoIterAssist< T, Device >::diag_subspace_psi	(	const T *	hcc,
		T *	scc,
		const int	dim_subspace,
		psi::Psi< T, Device > &	evc,
		Real *	en
	)

static

calculate the response wavefunction psi from rotation matrix solved by diagonalization of H and S matrix

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◆ test_exit_cond()

template<typename T , typename Device >

bool hsolver::DiagoIterAssist< T, Device >::test_exit_cond	(	const int &	ntry,
		const int &	notconv
	)

static

Member Data Documentation

◆ avg_iter

template<typename T , typename Device >

DiagoIterAssist< T, Device >::Real hsolver::DiagoIterAssist< T, Device >::avg_iter = 0.0

static

average steps of last cg diagonalization for each band.

◆ ctx

template<typename T , typename Device = base_device::DEVICE_CPU>

constexpr const Device* hsolver::DiagoIterAssist< T, Device >::ctx = {}

staticconstexprprivate

◆ LCAO_DIAG_NMAX

template<typename T , typename Device >

int hsolver::DiagoIterAssist< T, Device >::LCAO_DIAG_NMAX = 50

static

◆ LCAO_DIAG_THR

template<typename T , typename Device >

DiagoIterAssist< T, Device >::Real hsolver::DiagoIterAssist< T, Device >::LCAO_DIAG_THR = 1.0e-12

static

◆ need_subspace

template<typename T , typename Device >

bool hsolver::DiagoIterAssist< T, Device >::need_subspace = false

static

◆ one

template<typename T , typename Device >

T hsolver::DiagoIterAssist< T, Device >::one = static_cast<T>(1.0)

staticprivate

◆ PW_DIAG_NMAX

template<typename T , typename Device >

int hsolver::DiagoIterAssist< T, Device >::PW_DIAG_NMAX = 30

static

◆ PW_DIAG_THR

template<typename T , typename Device >

DiagoIterAssist< T, Device >::Real hsolver::DiagoIterAssist< T, Device >::PW_DIAG_THR = 1.0e-2

static

◆ SCF_ITER

template<typename T , typename Device >

int hsolver::DiagoIterAssist< T, Device >::SCF_ITER = 0

static

◆ zero

template<typename T , typename Device >

T hsolver::DiagoIterAssist< T, Device >::zero = static_cast<T>(0.0)

staticprivate

The documentation for this class was generated from the following files:

/home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/diago_iter_assist.h
/home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/diago_iter_assist.cpp

Static Public Member Functions

Static Public Attributes

Private Types

Static Private Attributes

Member Typedef Documentation

◆ delmem_complex_op

◆ delmem_var_op

◆ hpsi_info

◆ Real

◆ resmem_complex_op

◆ resmem_var_op

◆ setmem_complex_op

◆ setmem_var_op

◆ syncmem_complex_d2h_op

◆ syncmem_complex_h2d_op

◆ syncmem_complex_op

◆ syncmem_var_d2h_op

◆ syncmem_var_h2d_op

◆ syncmem_var_op

Member Function Documentation

◆ cal_hs_subspace()

◆ diag_heevx()

◆ diag_hegvd()

◆ diag_responce()

◆ diag_subspace()

◆ diag_subspace_init()

◆ diag_subspace_psi()

◆ test_exit_cond()

Member Data Documentation

◆ avg_iter

◆ ctx

◆ LCAO_DIAG_NMAX

◆ LCAO_DIAG_THR

◆ need_subspace

◆ one

◆ PW_DIAG_NMAX

◆ PW_DIAG_THR

◆ SCF_ITER

◆ zero