Handler Class Reference

LibRPA

• librpa
• Handler

Public Member Functions | List of all members

librpa::Handler Class Reference

Main handler class for LibRPA computations. More...

#include <librpa.hpp>

Public Member Functions
	Handler ()
	Default constructor (creates null handler).
	Handler (MPI_Comm comm)
	Construct and initialize handler with MPI communicator.
const LibrpaHandler *	get_c_handler () const
	Get underlying C handler (for internal use).
void	init (MPI_Comm comm)
	Initialize handler with given MPI communicator.
void	free ()
	Free handler and release resources.
	~Handler ()
	Defatul destructor - automatically frees handler if not already freed.
void	set_scf_dimension (int nspins, int nkpts, int nstates, int nbasis)
	Set SCF wavefunction dimension (numbers of spins, k-points, states, basis).
void	set_wg_ekb_efermi (int nspins, int nkpts, int nstates, const double *wg, const double *ekb, double efermi)
	Set occupation numbers, eigenvalues, and Fermi level.
void	set_wfc (int ispin, int ik, int nstates_local, int nbasis_local, const double *wfc_real, const double *wfc_imag)
	Set wavefunction coefficients (separated real/imag arrays).
void	set_wfc_packed (int ispin, int ik, int nstates_local, int nbasis_local, const std::complex< double > *wfc)
	Set wavefunction coefficients (packed complex array).
void	set_ao_basis_wfc (const std::vector< size_t > &nbs_wfc)
	Set atomic orbital basis size for wavefunctions.
void	set_ao_basis_aux (const std::vector< size_t > &nbs_aux)
	Set auxiliary atomic orbital basis size.
void	set_latvec_and_G (const double lat_mat[9], const double G_mat[9])
	Set lattice vectors and reciprocal lattice vectors.
void	set_atoms (const std::vector< int > &types, const std::vector< double > &pos_cart)
	Set atom types and Cartesian coordinates.
void	set_kgrids_kvec (int nk1, int nk2, int nk3, const double *kvecs)
	Set k-point grid vectors.
void	set_ibz_mapping (const std::vector< int > &map_ibzk)
	Set mapping from full k-point grid to irreducibleBZ.
void	set_lri_coeff (LibrpaParallelRouting routing, int I, int J, int nbasis_i, int nbasis_j, int naux_mu, const int R[3], const double *Cs_in)
	Set local RI coefficients.
void	set_aux_bare_coulomb_k_atom_pair (int ik, int I, int J, int naux_mu, int naux_nu, const double *Vq_real_in, const double *Vq_imag_in, double vq_threshold)
	Set bare Coulomb matrix elements (atom-pair format).
void	set_aux_cut_coulomb_k_atom_pair (int ik, int I, int J, int naux_mu, int naux_nu, const double *Vq_real_in, const double *Vq_imag_in, double vq_threshold)
	Set truncated Coulomb matrix elements (atom-pair format).
void	set_aux_bare_coulomb_k_2d_block (int ik, int mu_begin, int mu_end, int nu_begin, int nu_end, const double *Vq_real_in, const double *Vq_imag_in)
	Set bare Coulomb matrix elements (2D block format).
void	set_aux_cut_coulomb_k_2d_block (int ik, int mu_begin, int mu_end, int nu_begin, int nu_end, const double *Vq_real_in, const double *Vq_imag_in)
	Set truncated Coulomb matrix elements (2D block format).
void	set_dielect_func_imagfreq (const std::vector< double > &omegas_imag, const std::vector< double > &dielect_func)
	Set dielectric function on imaginary frequency axis.
void	set_band_kvec (int n_kpts_band, const double *kfrac_band)
	Set k-points for band structure calculations.
void	set_band_occ_eigval (int n_spins, int n_kpts_band, int n_states, const double *occ, const double *eig)
	Set occupation numbers and eigenvalues for band k-points.
void	set_wfc_band (int ispin, int ik_band, int nstates_local, int nbasis_local, const double *wfc_real, const double *wfc_imag)
	Set wavefunction for band k-point (separated real/imag).
void	set_wfc_band_packed (int ispin, int ik_band, int nstates_local, int nbasis_local, const std::complex< double > *wfc)
	Set wavefunction for band k-point (packed complex).
void	reset_band_data ()
	Reset band structure data.
void	get_imaginary_frequency_grids (const Options &opts, std::vector< double > &omegas, std::vector< double > &weights)
	Construct and return frequency grids.
double	get_rpa_correlation_energy (const Options &opts, std::vector< std::complex< double > > &rpa_corr_ibzk_contrib)
	Compute RPA correlation energy.
void	build_exx (const Options &opts)
	Build exact-exchange matrix in real space.
std::vector< double >	get_exx_pot_kgrid (const Options &opts, const int n_spins, const std::vector< int > &iks_this, int i_state_low, int i_state_high)
	Get exact-exchange potential for k-grid states.
std::vector< double >	get_exx_pot_band_k (const Options &opts, const int n_spins, const std::vector< int > &iks_band_this, int i_state_low, int i_state_high)
	Get exact-exchange potential for band k-points.
void	build_g0w0_sigma (const Options &opts)
	Build G0W0 self-energy matrix in real space.
std::vector< std::complex< double > >	get_g0w0_sigc_kgrid (const Options &opts, const int n_spins, const std::vector< int > &iks_this, int i_state_low, int i_state_high, const std::vector< double > &vxc, const std::vector< double > &vexx)
	Get G0W0 correlation self-energy for k-grid states.
std::vector< std::complex< double > >	get_g0w0_sigc_band_k (const Options &opts, const int n_spins, const std::vector< int > &iks_band_this, int i_state_low, int i_state_high, const std::vector< double > &vxc_band, const std::vector< double > &vexx_band)
	Get G0W0 correlation self-energy for band k-points.

Detailed Description

Main handler class for LibRPA computations.

This class wraps the C handler with RAII semantics for convenient resource management. It provides methods to set input data and perform RPA/EXX/G0W0 calculations.

Typical usage:

librpa::init_global();

librpa::Handler h(MPI_COMM_WORLD);

h.set_scf_dimension(nspins, nkpts, nstates, nbasis);

// ... set more input data ...

double ec_rpa = h.get_rpa_correlation_energy(opts, ibzk_contrib);

h.free();

librpa::finalize_global();

librpa::Handler

Main handler class for LibRPA computations.

Definition librpa.hpp:159

librpa::init_global

void init_global(Switch switch_redirect_stdout=LIBRPA_SWITCH_OFF, const char *redirect_path="stdout", Switch switch_process_output=LIBRPA_SWITCH_ON)

Initialize the global LibRPA environment.

librpa::finalize_global

void finalize_global(void)

Finalize the global LibRPA environment.

Constructor & Destructor Documentation

◆ Handler()

librpa::Handler::Handler

(

MPI_Comm

comm

)

Construct and initialize handler with MPI communicator.

Parameters

comm	MPI communicator for parallel computation.

◆ ~Handler()

librpa::Handler::~Handler

(

)

Defatul destructor - automatically frees handler if not already freed.

Note

Reply on free() to explicitly release resources.

Member Function Documentation

◆ build_exx()

void librpa::Handler::build_exx

(

const Options &

opts

)

Build exact-exchange matrix in real space.

Parameters

[in]

opts

Runtime options.

◆ build_g0w0_sigma()

void librpa::Handler::build_g0w0_sigma

(

const Options &

opts

)

Build G0W0 self-energy matrix in real space.

Parameters

[in]

opts

Runtime options.

◆ get_exx_pot_band_k()

std::vector< double > librpa::Handler::get_exx_pot_band_k	(	const Options &	opts,
		const int	n_spins,
		const std::vector< int > &	iks_band_this,
		int	i_state_low,
		int	i_state_high )

Get exact-exchange potential for band k-points.

Parameters

[in]	opts	Runtime options.
[in]	n_spins	Number of spin channels.
[in]	iks_band_this	List of band k-point indices on this process.
[in]	i_state_low	First state index (inclusive).
[in]	i_state_high	Last state index (exclusive).

Returns

Exact-exchange potentials for band states.

◆ get_exx_pot_kgrid()

std::vector< double > librpa::Handler::get_exx_pot_kgrid	(	const Options &	opts,
		const int	n_spins,
		const std::vector< int > &	iks_this,
		int	i_state_low,
		int	i_state_high )

Get exact-exchange potential for k-grid states.

Parameters

[in]	opts	Runtime options.
[in]	n_spins	Number of spin channels.
[in]	iks_this	List of k-point indices computed on this process.
[in]	i_state_low	First state index (inclusive).
[in]	i_state_high	Last state index (exclusive).

Returns

Exact-exchange potentials for selected states.

◆ get_g0w0_sigc_band_k()

std::vector< std::complex< double > > librpa::Handler::get_g0w0_sigc_band_k	(	const Options &	opts,
		const int	n_spins,
		const std::vector< int > &	iks_band_this,
		int	i_state_low,
		int	i_state_high,
		const std::vector< double > &	vxc_band,
		const std::vector< double > &	vexx_band )

Get G0W0 correlation self-energy for band k-points.

Parameters

[in]	opts	Runtime options.
[in]	n_spins	Number of spin channels.
[in]	iks_band_this	List of band k-point indices on this process.
[in]	i_state_low	First state index (inclusive).
[in]	i_state_high	Last state index (exclusive).
[in]	vxc_band	XC potential for band states.
[in]	vexx_band	Exact-exchange potential for band states.

Returns

Correlation self-energy for band states.

◆ get_g0w0_sigc_kgrid()

std::vector< std::complex< double > > librpa::Handler::get_g0w0_sigc_kgrid	(	const Options &	opts,
		const int	n_spins,
		const std::vector< int > &	iks_this,
		int	i_state_low,
		int	i_state_high,
		const std::vector< double > &	vxc,
		const std::vector< double > &	vexx )

Get G0W0 correlation self-energy for k-grid states.

Parameters

[in]	opts	Runtime options.
[in]	n_spins	Number of spin channels.
[in]	iks_this	List of k-point indices on this process.
[in]	i_state_low	First state index (inclusive).
[in]	i_state_high	Last state index (exclusive).
[in]	vxc	XC potential for selected states.
[in]	vexx	Exact-exchange potential for selected states.

Returns

Correlation self-energy for selected states.

◆ get_rpa_correlation_energy()

double librpa::Handler::get_rpa_correlation_energy	(	const Options &	opts,
		std::vector< std::complex< double > > &	rpa_corr_ibzk_contrib )

Compute RPA correlation energy.

Parameters

[in]	opts	Runtime options.
[out]	rpa_corr_ibzk_contrib	Complex RPA correlation contribution per k-point.

Returns

Total RPA correlation energy.

◆ init()

void librpa::Handler::init

(

MPI_Comm

comm

)

Initialize handler with given MPI communicator.

Parameters

comm	MPI communicator.

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

• librpa.hpp

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