hsolver Namespace Reference

Classes
struct	apply_eigenvalues_op
struct	apply_eigenvalues_op< T, base_device::DEVICE_CPU >
struct	calc_grad_with_block_op
struct	calc_grad_with_block_op< T, base_device::DEVICE_CPU >
struct	diag_comm_info
class	Diago_DavSubspace
class	DiagoBPCG
	A class for diagonalization using the Blocked-PCG method. More...
class	DiagoCG
class	DiagoCusolver
class	DiagoDavid
	A class that implements the block-Davidson algorithm for solving generalized eigenvalue problems. More...
class	DiagoElpa
class	DiagoElpaNative
class	DiagoIterAssist
class	DiagoLapack
class	DiagoPexsi
class	DiagoScalapack
struct	heevx_op
struct	heevx_op< T, base_device::DEVICE_CPU >
	heevx computes the first m eigenvalues and their corresponding eigenvectors of a complex generalized Hermitian-definite eigenproblem. More...
struct	hegvd_op
struct	hegvd_op< T, base_device::DEVICE_CPU >
struct	hegvx_op
struct	hegvx_op< T, base_device::DEVICE_CPU >
class	HSolverLCAO
class	HSolverLIP
class	HSolverPW
class	HSolverPW_SDFT
struct	line_minimize_with_block_op
struct	line_minimize_with_block_op< T, base_device::DEVICE_CPU >
struct	normalize_op
struct	normalize_op< T, base_device::DEVICE_CPU >
class	PLinearTransform
	B = alpha * A * U + beta * B A and B are local matrice U can be a local matrix or a global matrix. More...
struct	precondition_op
struct	precondition_op< T, base_device::DEVICE_CPU >
struct	refresh_hcc_scc_vcc_op
struct	refresh_hcc_scc_vcc_op< T, base_device::DEVICE_CPU >

Functions
template<typename T >
void	diago_hs_para (T *h, T *s, const int lda, const int nband, typename GetTypeReal< T >::type *const ekb, T *const wfc, const MPI_Comm &comm, const int diag_subspace, const int block_size=0)
	Parallel do the generalized eigenvalue problem.
template void	diago_hs_para< double > (double *h, double *s, const int lda, const int nband, typename GetTypeReal< double >::type *const ekb, double *const wfc, const MPI_Comm &comm, const int diag_subspace, const int block_size)
template void	diago_hs_para< std::complex< double > > (std::complex< double > *h, std::complex< double > *s, const int lda, const int nband, typename GetTypeReal< std::complex< double > >::type *const ekb, std::complex< double > *const wfc, const MPI_Comm &comm, const int diag_subspace, const int block_size)
template void	diago_hs_para< float > (float *h, float *s, const int lda, const int nband, typename GetTypeReal< float >::type *const ekb, float *const wfc, const MPI_Comm &comm, const int diag_subspace, const int block_size)
template void	diago_hs_para< std::complex< float > > (std::complex< float > *h, std::complex< float > *s, const int lda, const int nband, typename GetTypeReal< std::complex< float > >::type *const ekb, std::complex< float > *const wfc, const MPI_Comm &comm, const int diag_subspace, const int block_size)
template<typename T , typename Device >
void	setup_diago_params_pw (const int istep, const int iter, const double ethr, const Input_para &inp)
	Setup diagonalization parameters for PW method.
template<typename T , typename Device >
void	setup_diago_params_sdft (const int istep, const int iter, const double ethr, const Input_para &inp)
	Setup diagonalization parameters for SDFT method.
template void	setup_diago_params_pw< double, base_device::DEVICE_CPU > (const int istep, const int iter, const double ethr, const Input_para &inp)
template void	setup_diago_params_sdft< double, base_device::DEVICE_CPU > (const int istep, const int iter, const double ethr, const Input_para &inp)
void	pxxxgvx_ (const int *itype, const char *jobz, const char *range, const char *uplo, const int *n, double *A, const int *ia, const int *ja, const int *desca, double *B, const int *ib, const int *jb, const int *descb, const double *vl, const double *vu, const int *il, const int *iu, const double *abstol, int *m, int *nz, double *w, const double *orfac, double *Z, const int *iz, const int *jz, const int *descz, double *work, int *lwork, double *rwork, int *lrwork, int *iwork, int *liwork, int *ifail, int *iclustr, double *gap, int *info)
	Wrapper function for Scalapack's generalized eigensolver routines.
void	pxxxgvx_ (const int *itype, const char *jobz, const char *range, const char *uplo, const int *n, std::complex< double > *A, const int *ia, const int *ja, const int *desca, std::complex< double > *B, const int *ib, const int *jb, const int *descb, const double *vl, const double *vu, const int *il, const int *iu, const double *abstol, int *m, int *nz, double *w, const double *orfac, std::complex< double > *Z, const int *iz, const int *jz, const int *descz, std::complex< double > *work, int *lwork, double *rwork, int *lrwork, int *iwork, int *liwork, int *ifail, int *iclustr, double *gap, int *info)
void	pxxxgvx_ (const int *itype, const char *jobz, const char *range, const char *uplo, const int *n, float *A, const int *ia, const int *ja, const int *desca, float *B, const int *ib, const int *jb, const int *descb, const float *vl, const float *vu, const int *il, const int *iu, const float *abstol, int *m, int *nz, float *w, const float *orfac, float *Z, const int *iz, const int *jz, const int *descz, float *work, int *lwork, float *rwork, int *lrwork, int *iwork, int *liwork, int *ifail, int *iclustr, float *gap, int *info)
void	pxxxgvx_ (const int *itype, const char *jobz, const char *range, const char *uplo, const int *n, std::complex< float > *A, const int *ia, const int *ja, const int *desca, std::complex< float > *B, const int *ib, const int *jb, const int *descb, const float *vl, const float *vu, const int *il, const int *iu, const float *abstol, int *m, int *nz, float *w, const float *orfac, std::complex< float > *Z, const int *iz, const int *jz, const int *descz, std::complex< float > *work, int *lwork, float *rwork, int *lrwork, int *iwork, int *liwork, int *ifail, int *iclustr, float *gap, int *info)
void	pxxxgvx_post_processing (const int info, const std::vector< int > &ifail, const std::vector< int > &iclustr, const int M, const int NZ, const int nbands, int &degeneracy_max)
void	get_lwork (int &lwork, std::vector< double > &work)
void	get_lwork (int &lwork, std::vector< float > &work)
void	get_lwork (int &lwork, std::vector< std::complex< double > > &work)
void	get_lwork (int &lwork, std::vector< std::complex< float > > &work)
template<typename T >
void	pxxxgvx_diag (const int *const desc, const int ncol, const int nrow, const int nbands, const T *const h_mat, const T *const s_mat, typename GetTypeReal< T >::type *const ekb, T *const wfc_2d)
	Wrapper function for Scalapack's generalized eigensolver routines: pdsygvx_, pzhegvx_, pssygvx_, pchegvx_.
template void	pxxxgvx_diag (const int *const desc, const int ncol, const int nrow, const int nbands, const double *const h_mat, const double *const s_mat, double *const ekb, double *const wfc_2d)
template void	pxxxgvx_diag (const int *const desc, const int ncol, const int nrow, const int nbands, const std::complex< double > *const h_mat, const std::complex< double > *const s_mat, double *const ekb, std::complex< double > *const wfc_2d)
template void	pxxxgvx_diag (const int *const desc, const int ncol, const int nrow, const int nbands, const float *const h_mat, const float *const s_mat, float *const ekb, float *const wfc_2d)
template void	pxxxgvx_diag (const int *const desc, const int ncol, const int nrow, const int nbands, const std::complex< float > *const h_mat, const std::complex< float > *const s_mat, float *const ekb, std::complex< float > *const wfc_2d)
double	set_diagethr_ks (const std::string basis_type, const std::string esolver_type, const std::string calculation_in, const std::string init_chg_in, const std::string precision_flag_in, const int istep, const int iter, const double drho, const double pw_diag_thr_init, const double diag_ethr_in, const double nelec_in)
double	set_diagethr_sdft (const std::string basis_type, const std::string esolver_type, const std::string calculation_in, const std::string init_chg_in, const int istep, const int iter, const double drho, const double pw_diag_thr_init, const double diag_ethr_in, const int nband_in, const double stoiter_ks_ne_in)
double	reset_diag_ethr (std::ofstream &ofs_running, const std::string basis_type, const std::string esolver_type, const std::string precision_flag_in, const double hsover_error, const double drho_in, const double diag_ethr_in, const double nelec_in)
double	cal_hsolve_error (const std::string basis_type, const std::string esolver_type, const double diag_ethr_in, const double nelec_in)
double	get_real (const std::complex< double > &x)
float	get_real (const std::complex< float > &x)
double	get_real (const double &x)
float	get_real (const float &x)

Detailed Description

This is the module for wrapper of DeNse Generalized eigenValue (eXtended) HErmitian / SYmmetric

Tested function:

• test for template float and double respectively:
• 1. solve()
• 2. initDiagh()
• 3. endDiagh()
• 4. hamiltSolvePsiK()
• 5. updatePsiK()
• 6. update_precondition()
• 7. hsolver::HSolver::diagethr (for cases below)
  • set_diagethr, for setting diagethr;
• 8. solve()
  • lcao_in_pw specific implementation

Function Documentation

cal_hsolve_error()

double hsolver::cal_hsolve_error	(	const std::string	basis_type,
		const std::string	esolver_type,
		const double	diag_ethr_in,
		const double	nelec_in
	)

Here is the caller graph for this function:

diago_hs_para()

template<typename T >

void hsolver::diago_hs_para	(	T *	h,
		T *	s,
		const int	lda,
		const int	nband,
		typename GetTypeReal< T >::type *const	ekb,
		T *const	wfc,
		const MPI_Comm &	comm,
		const int	diag_subspace,
		const int	block_size = 0
	)

Parallel do the generalized eigenvalue problem.

Template Parameters

T	double or std::complex<double> or float or complex<float>

Parameters

H	the hermitian matrix H.
S	the overlap matrix S.
lda	the leading dimension of H and S
nband	the number of bands to be calculated
ekb	to store the eigenvalues.
wfc	to store the eigenvectors
comm	the communicator
diag_subspace	the method to solve the generalized eigenvalue problem
block_size	the block size in 2d block cyclic distribution if use elpa or scalapack.

Note

1. h and s should be full matrix in rank 0 of the communicator, and the other ranks is not concerned.

2. wfc is complete in rank 0, and not store in other ranks.

3. diag_subspace should be 1: by elpa, 2: by scalapack

4. block_size should be 0 or a positive integer. If it is 0, then will use a value as large as possible that is allowed

Here is the call graph for this function:

Here is the caller graph for this function:

diago_hs_para< double >()

template void hsolver::diago_hs_para< double >	(	double *	h,
		double *	s,
		const int	lda,
		const int	nband,
		typename GetTypeReal< double >::type *const	ekb,
		double *const	wfc,
		const MPI_Comm &	comm,
		const int	diag_subspace,
		const int	block_size
	)

diago_hs_para< float >()

template void hsolver::diago_hs_para< float >	(	float *	h,
		float *	s,
		const int	lda,
		const int	nband,
		typename GetTypeReal< float >::type *const	ekb,
		float *const	wfc,
		const MPI_Comm &	comm,
		const int	diag_subspace,
		const int	block_size
	)

diago_hs_para< std::complex< double > >()

template void hsolver::diago_hs_para< std::complex< double > >	(	std::complex< double > *	h,
		std::complex< double > *	s,
		const int	lda,
		const int	nband,
		typename GetTypeReal< std::complex< double > >::type *const	ekb,
		std::complex< double > *const	wfc,
		const MPI_Comm &	comm,
		const int	diag_subspace,
		const int	block_size
	)

diago_hs_para< std::complex< float > >()

template void hsolver::diago_hs_para< std::complex< float > >	(	std::complex< float > *	h,
		std::complex< float > *	s,
		const int	lda,
		const int	nband,
		typename GetTypeReal< std::complex< float > >::type *const	ekb,
		std::complex< float > *const	wfc,
		const MPI_Comm &	comm,
		const int	diag_subspace,
		const int	block_size
	)

get_lwork() [1/4]

void hsolver::get_lwork	(	int &	lwork,
		std::vector< double > &	work
	)

Here is the caller graph for this function:

get_lwork() [2/4]

void hsolver::get_lwork	(	int &	lwork,
		std::vector< float > &	work
	)

get_lwork() [3/4]

void hsolver::get_lwork	(	int &	lwork,
		std::vector< std::complex< double > > &	work
	)

get_lwork() [4/4]

void hsolver::get_lwork	(	int &	lwork,
		std::vector< std::complex< float > > &	work
	)

get_real() [1/4]

double hsolver::get_real ( const double &  x )

inline

get_real() [2/4]

float hsolver::get_real ( const float &  x )

inline

get_real() [3/4]

double hsolver::get_real ( const std::complex< double > &  x )

inline

Here is the caller graph for this function:

get_real() [4/4]

float hsolver::get_real ( const std::complex< float > &  x )

inline

pxxxgvx_() [1/4]

void hsolver::pxxxgvx_	(	const int *	itype,
		const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		const double *	vl,
		const double *	vu,
		const int *	il,
		const int *	iu,
		const double *	abstol,
		int *	m,
		int *	nz,
		double *	w,
		const double *	orfac,
		double *	Z,
		const int *	iz,
		const int *	jz,
		const int *	descz,
		double *	work,
		int *	lwork,
		double *	rwork,
		int *	lrwork,
		int *	iwork,
		int *	liwork,
		int *	ifail,
		int *	iclustr,
		double *	gap,
		int *	info
	)

Wrapper function for Scalapack's generalized eigensolver routines.

Parameters

itype	Specifies the problem type to be solved.
jobz	Specifies whether to compute eigenvectors.
range	Specifies the range of eigenvalues to be found.
uplo	Specifies whether the upper or lower triangular part of the matrices is referenced.
n	The order of the matrices A and B.
A	The array containing the matrix A.
ia	The row index in the global array A.
ja	The column index in the global array A.
desca	The array descriptor for the distributed matrix A.
B	The array containing the matrix B.
ib	The row index in the global array B.
jb	The column index in the global array B.
descb	The array descriptor for the distributed matrix B.
vl	Lower bound of the interval to be searched for eigenvalues.
vu	Upper bound of the interval to be searched for eigenvalues.
il	Index of the smallest eigenvalue to be returned.
iu	Index of the largest eigenvalue to be returned.
abstol	The absolute error tolerance for the eigenvalues.
m	The total number of eigenvalues found.
nz	The total number of eigenvalues found in the interval (vl, vu].
w	The array to store the eigenvalues.
orfac	The orthogonality factor.
Z	The array to store the eigenvectors.
iz	The row index in the global array Z.
jz	The column index in the global array Z.
descz	The array descriptor for the distributed matrix Z.
work	Workspace array.
lwork	The dimension of the array work.
rwork	Workspace array (not used in this function).
lrwork	The dimension of the array rwork (not used in this function).
iwork	Workspace array.
liwork	The dimension of the array iwork.
ifail	The array to store the indices of the eigenvectors that failed to converge.
iclustr	The array to store the indices of the eigenvalue clusters.
gap	The array to store the gaps between eigenvalue clusters.
info	Output status of the computation.

Note

for a uniform interface, rwork and lrwork are input arguments, but not used in pdsygvx_/pssygvx_

Here is the call graph for this function:

Here is the caller graph for this function:

pxxxgvx_() [2/4]

void hsolver::pxxxgvx_	(	const int *	itype,
		const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		float *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		const float *	vl,
		const float *	vu,
		const int *	il,
		const int *	iu,
		const float *	abstol,
		int *	m,
		int *	nz,
		float *	w,
		const float *	orfac,
		float *	Z,
		const int *	iz,
		const int *	jz,
		const int *	descz,
		float *	work,
		int *	lwork,
		float *	rwork,
		int *	lrwork,
		int *	iwork,
		int *	liwork,
		int *	ifail,
		int *	iclustr,
		float *	gap,
		int *	info
	)

Here is the call graph for this function:

pxxxgvx_() [3/4]

void hsolver::pxxxgvx_	(	const int *	itype,
		const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		std::complex< double > *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		std::complex< double > *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		const double *	vl,
		const double *	vu,
		const int *	il,
		const int *	iu,
		const double *	abstol,
		int *	m,
		int *	nz,
		double *	w,
		const double *	orfac,
		std::complex< double > *	Z,
		const int *	iz,
		const int *	jz,
		const int *	descz,
		std::complex< double > *	work,
		int *	lwork,
		double *	rwork,
		int *	lrwork,
		int *	iwork,
		int *	liwork,
		int *	ifail,
		int *	iclustr,
		double *	gap,
		int *	info
	)

Here is the call graph for this function:

pxxxgvx_() [4/4]

void hsolver::pxxxgvx_	(	const int *	itype,
		const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		std::complex< float > *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		std::complex< float > *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		const float *	vl,
		const float *	vu,
		const int *	il,
		const int *	iu,
		const float *	abstol,
		int *	m,
		int *	nz,
		float *	w,
		const float *	orfac,
		std::complex< float > *	Z,
		const int *	iz,
		const int *	jz,
		const int *	descz,
		std::complex< float > *	work,
		int *	lwork,
		float *	rwork,
		int *	lrwork,
		int *	iwork,
		int *	liwork,
		int *	ifail,
		int *	iclustr,
		float *	gap,
		int *	info
	)

Here is the call graph for this function:

pxxxgvx_diag() [1/5]

template void hsolver::pxxxgvx_diag	(	const int *const	desc,
		const int	ncol,
		const int	nrow,
		const int	nbands,
		const double *const	h_mat,
		const double *const	s_mat,
		double *const	ekb,
		double *const	wfc_2d
	)

pxxxgvx_diag() [2/5]

template void hsolver::pxxxgvx_diag	(	const int *const	desc,
		const int	ncol,
		const int	nrow,
		const int	nbands,
		const float *const	h_mat,
		const float *const	s_mat,
		float *const	ekb,
		float *const	wfc_2d
	)

pxxxgvx_diag() [3/5]

template void hsolver::pxxxgvx_diag	(	const int *const	desc,
		const int	ncol,
		const int	nrow,
		const int	nbands,
		const std::complex< double > *const	h_mat,
		const std::complex< double > *const	s_mat,
		double *const	ekb,
		std::complex< double > *const	wfc_2d
	)

pxxxgvx_diag() [4/5]

template void hsolver::pxxxgvx_diag	(	const int *const	desc,
		const int	ncol,
		const int	nrow,
		const int	nbands,
		const std::complex< float > *const	h_mat,
		const std::complex< float > *const	s_mat,
		float *const	ekb,
		std::complex< float > *const	wfc_2d
	)

pxxxgvx_diag() [5/5]

template<typename T >

void hsolver::pxxxgvx_diag	(	const int *const	desc,
		const int	ncol,
		const int	nrow,
		const int	nbands,
		const T *const	h_mat,
		const T *const	s_mat,
		typename GetTypeReal< T >::type *const	ekb,
		T *const	wfc_2d
	)

Wrapper function for Scalapack's generalized eigensolver routines: pdsygvx_, pzhegvx_, pssygvx_, pchegvx_.

Parameters

desc	the descriptor of scalapack descriptor
ncol	the number of columns of the H/S matrix in current processor
nrow	the number of rows of the H/S matrix in current processor
nbands	the number of bands to be solved
h_mat	the Hamiltonian matrix
s_mat	the overlap matrix
ekb	the eigenvalues
wfc_2d	the eigenvectors in 2D block cyclic distribution

Here is the call graph for this function:

Here is the caller graph for this function:

pxxxgvx_post_processing()

void hsolver::pxxxgvx_post_processing	(	const int	info,
		const std::vector< int > &	ifail,
		const std::vector< int > &	iclustr,
		const int	M,
		const int	NZ,
		const int	nbands,
		int &	degeneracy_max
	)

Here is the caller graph for this function:

reset_diag_ethr()

double hsolver::reset_diag_ethr	(	std::ofstream &	ofs_running,
		const std::string	basis_type,
		const std::string	esolver_type,
		const std::string	precision_flag_in,
		const double	hsover_error,
		const double	drho_in,
		const double	diag_ethr_in,
		const double	nelec_in
	)

Here is the call graph for this function:

Here is the caller graph for this function:

set_diagethr_ks()

double hsolver::set_diagethr_ks	(	const std::string	basis_type,
		const std::string	esolver_type,
		const std::string	calculation_in,
		const std::string	init_chg_in,
		const std::string	precision_flag_in,
		const int	istep,
		const int	iter,
		const double	drho,
		const double	pw_diag_thr_init,
		const double	diag_ethr_in,
		const double	nelec_in
	)

Here is the caller graph for this function:

set_diagethr_sdft()

double hsolver::set_diagethr_sdft	(	const std::string	basis_type,
		const std::string	esolver_type,
		const std::string	calculation_in,
		const std::string	init_chg_in,
		const int	istep,
		const int	iter,
		const double	drho,
		const double	pw_diag_thr_init,
		const double	diag_ethr_in,
		const int	nband_in,
		const double	stoiter_ks_ne_in
	)

Here is the caller graph for this function:

setup_diago_params_pw()

template<typename T , typename Device >

void hsolver::setup_diago_params_pw	(	const int	istep,
		const int	iter,
		const double	ethr,
		const Input_para &	inp
	)

Setup diagonalization parameters for PW method.

Template instantiation for CPU.

This function sets up the diagonalization parameters for plane wave method, including subspace diagonalization flag, SCF iteration number, diagonalization threshold, and maximum number of diagonalization steps.

Parameters

istep	Current ionic step
iter	Current SCF iteration
ethr	Diagonalization threshold
inp	Input parameters

choose if psi should be diag in subspace be careful that istep start from 0 and iter start from 1

setup_diago_params_pw< double, base_device::DEVICE_CPU >()

template void hsolver::setup_diago_params_pw< double, base_device::DEVICE_CPU >	(	const int	istep,
		const int	iter,
		const double	ethr,
		const Input_para &	inp
	)

setup_diago_params_sdft()

template<typename T , typename Device >

void hsolver::setup_diago_params_sdft	(	const int	istep,
		const int	iter,
		const double	ethr,
		const Input_para &	inp
	)

Setup diagonalization parameters for SDFT method.

Template instantiation for GPU.

This function sets up the diagonalization parameters for stochastic DFT method, including subspace diagonalization flag, diagonalization threshold, and maximum number of diagonalization steps.

Parameters

istep	Current ionic step
iter	Current SCF iteration
ethr	Diagonalization threshold
inp	Input parameters

Template instantiation for SDFT CPU

choose if psi should be diag in subspace be careful that istep start from 0 and iter start from 1

setup_diago_params_sdft< double, base_device::DEVICE_CPU >()

template void hsolver::setup_diago_params_sdft< double, base_device::DEVICE_CPU >	(	const int	istep,
		const int	iter,
		const double	ethr,
		const Input_para &	inp
	)