LIBRPA Namespace Reference

Namespaces
	app
	envs
	utils

Classes
class	AnalyContPade
class	AtomicBasis
class	Exx
class	G0W0
class	MPI_COMM_handler
class	BLACS_CTXT_handler
class	Array_Desc

Enumerations
enum	ParallelRouting { ATOM_PAIR , R_TAU , LIBRI , COUNT }
enum class	CTXT_LAYOUT { R , C }
enum class	CTXT_SCOPE { R , C , A }
enum class	task_t {   RPA , EXX , G0W0 , Wc_Rf ,   print_minimax }

Functions
void	set_parallel_routing (const string &option, const int &atpais_num, const int &Rt_num, ParallelRouting &routing)
void	CTXT_barrier (int ictxt, CTXT_SCOPE scope)
std::pair< Array_Desc, Array_Desc >	prepare_array_desc_mr2d_src_and_all (const BLACS_CTXT_handler &ctxt_h, const int &m, const int &n, const int &mb, const int &nb, const int &irsrc, const int &icsrc)
std::set< std::pair< int, int > >	get_necessary_IJ_from_block_2D (const AtomicBasis &atbasis_row, const AtomicBasis &atbasis_col, const Array_Desc &arrdesc)
	obtain the necessary atom pair of atomic basis to build the block-cyclic submatrix
std::set< std::pair< int, int > >	get_necessary_IJ_from_block_2D_sy (const char &uplo, const AtomicBasis &atbasis, const Array_Desc &arrdesc)
int	qpe_solver_pade_self_consistent (const AnalyContPade &pade, const double &e_mf, const double &e_fermi, const double &vxc, const double &sigma_x, double &e_qp, cplxdb &sigc, double thres=1.0e-5)
	Solve quasi-particle equation self-consistently by computing self-energy on real freqeuncy through Pade Analytic continuation. More...

Variables
AtomicBasis	atomic_basis_wfc
AtomicBasis	atomic_basis_abf
const string	parallel_routing_notes [ParallelRouting::COUNT]
ParallelRouting	parallel_routing = ParallelRouting::ATOM_PAIR

Detailed Description

Author

Min-Ye Zhang

Date

2024-04-25

Global namespace for LibRPA functions and classes

Function Documentation

prepare_array_desc_mr2d_src_and_all()

std::pair< Array_Desc, Array_Desc > LIBRPA::prepare_array_desc_mr2d_src_and_all	(	const BLACS_CTXT_handler &	ctxt_h,
		const int &	m,
		const int &	n,
		const int &	mb,
		const int &	nb,
		const int &	irsrc,
		const int &	icsrc
	)

prepare array descriptors for distributing(collecting) submatrices from(to) a full matrix on source process with p?gemr2d

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qpe_solver_pade_self_consistent()

int LIBRPA::qpe_solver_pade_self_consistent	(	const AnalyContPade &	pade,
		const double &	e_mf,
		const double &	e_fermi,
		const double &	vxc,
		const double &	sigma_x,
		double &	e_qp,
		cplxdb &	sigc,
		double	thres = 1.0e-5
	)

Solve quasi-particle equation self-consistently by computing self-energy on real freqeuncy through Pade Analytic continuation.

Parameters

[in]	pade	AnalyContPade object, constructed from correlation self-energy at imaginary frequency
[in]	e_mf	Energy of the state of meanf-field calculation
[in]	e_fermi	Fermi energy
[in]	vxc	Exchange-correlation potential in the mean-field calculation
[in]	sigma_x	Exchange self-energy
[out]	e_qp	Quasi-particle energy as the solution of QPE
[out]	sigc	Correlation self-energy of the quasi-particle

Return values

info	0 if QPE is solved successfully

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Variable Documentation

parallel_routing_notes

const string LIBRPA::parallel_routing_notes

Initial value:

= {
    "atom-pair",
    "R-tau",
    "LibRI"
}