#include <diago_iter_assist.h>

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

Static Public Member Functions
static void	diagH_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)

static void	diagH_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	diagH_LAPACK (const int nstart, const int nbands, const T hcc, const 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, const 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, const 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

Here is the call graph for this function:

◆ diag_responce()

template<typename T , typename Device >

void hsolver::DiagoIterAssist< T, Device >::diag_responce	(	const T *	hcc,
		const 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

Here is the call graph for this function:

◆ diag_subspace_psi()

template<typename T , typename Device >

void hsolver::DiagoIterAssist< T, Device >::diag_subspace_psi	(	const T *	hcc,
		const 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

Here is the call graph for this function:

◆ diagH_LAPACK()

template<typename T , typename Device >

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

static

Here is the call graph for this function:

Here is the caller graph for this function:

◆ diagH_subspace()

template<typename T , typename Device >

void hsolver::DiagoIterAssist< T, Device >::diagH_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`
	)

static

< if temp and evc share the same memory

Here is the call graph for this function:

Here is the caller graph for this function:

◆ diagH_subspace_init()

template<typename T , typename Device >

void hsolver::DiagoIterAssist< T, Device >::diagH_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

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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_responce()

◆ diag_subspace_psi()

◆ diagH_LAPACK()

◆ diagH_subspace()

◆ diagH_subspace_init()

◆ 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