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.
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, int nspinor=1)
	Set mean-field wavefunction dimensions.
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 from separate real and imaginary arrays.
void	set_wfc_spinor (int ik, int nstates_local, int nbasis_local, const double *wfc_up_real, const double *wfc_up_imag, const double *wfc_dn_real, const double *wfc_dn_imag)
	Set spinor wavefunction coefficients from separate real and imaginary arrays.
void	set_wfc_packed (int ispin, int ik, int nstates_local, int nbasis_local, const std::complex< double > *wfc)
	Set wavefunction coefficients from a packed complex array.
void	set_wfc_spinor_packed (int ik, int nstates_local, int nbasis_local, const std::complex< double > *wfc_up, const std::complex< double > *wfc_dn)
	Set spinor wavefunction coefficients from packed complex arrays.
void	set_ao_basis_wfc (const std::vector< size_t > &nbs_wfc, const std::vector< std::vector< int > > &l_shells={})
	Set the wavefunction atomic-orbital basis.
void	set_ao_basis_aux (const std::vector< size_t > &nbs_aux, const std::vector< std::vector< int > > &l_shells={})
	Set the auxiliary atomic-orbital basis.
void	set_ao_basis_aux_shrink (const std::vector< size_t > &nbs_aux_shrink, const std::vector< std::vector< int > > &l_shells={})
	Set the compressed auxiliary atomic-orbital basis.
void	set_basis_convention (int bloch_phase, int bloch_ratom, LibrpaAngularOrder order, LibrpaRshCoeff nega_m, LibrpaRshCoeff posi_m)
	Set basis-convention metadata used by symmetry reductions.
void	set_symmetry_operations (int n_symops, int row_conv, const int *rotmats, const double *trans=nullptr)
	Set real-space symmetry operations.
void	set_latvec_and_G (const double lat_mat[9], const double G_mat[9])
	Set direct 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, int nkpts, const double *kvecs, const double *kweights=nullptr)
	Set loaded SCF k-points from arrays.
void	set_kgrids_kvec (int nk1, int nk2, int nk3, const std::vector< double > &kvecs, const std::vector< double > &kweights={})
	Set loaded SCF k-points from vectors.
void	set_kq_mapping (const std::vector< int > &map_q_ks)
	Set the mapping from loaded SCF k-points to Coulomb q-points.
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, int shrink_aux=0)
	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 in atom-pair format.
void	set_aux_bare_coulomb_k_atom_pair_packed (int ik, int I, int J, int naux_mu, int naux_nu, const std::complex< double > *Vq, double vq_threshold)
	Set bare Coulomb matrix elements from a packed complex atom-pair matrix.
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 in atom-pair format.
void	set_aux_cut_coulomb_k_atom_pair_packed (int ik, int I, int J, int naux_mu, int naux_nu, const std::complex< double > *Vq, double vq_threshold)
	Set truncated Coulomb matrix elements from a packed complex atom-pair matrix.
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 a bare Coulomb matrix block.
void	set_aux_bare_coulomb_k_2d_block_packed (int ik, int mu_begin, int mu_end, int nu_begin, int nu_end, const std::complex< double > *Vq)
	Set a bare Coulomb matrix block from packed complex values.
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 a truncated Coulomb matrix block.
void	set_aux_cut_coulomb_k_2d_block_packed (int ik, int mu_begin, int mu_end, int nu_begin, int nu_end, const std::complex< double > *Vq)
	Set a truncated Coulomb matrix block from packed complex values.
void	set_dielect_func_imagfreq (const std::vector< double > &omegas_imag, const std::vector< double > &dielect_func)
	Set the dielectric function on the imaginary-frequency axis.
void	set_velocity_matrix (int n_spins, int n_kpts, int n_states, const double *velocity_real, const double *velocity_imag)
	Set velocity matrices from separate real and imaginary arrays.
void	set_velocity_matrix_packed (int n_spins, int n_kpts, int n_states, const std::complex< double > *velocity)
	Set velocity matrices from packed complex values.
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 band-k wavefunctions from separate real and imaginary arrays.
void	set_wfc_band_spinor (int ik_band, int nstates_local, int nbasis_local, const double *wfc_up_real, const double *wfc_up_imag, const double *wfc_dn_real, const double *wfc_dn_imag)
	Set spinor band-k wavefunctions from separate real and imaginary arrays.
void	set_wfc_band_packed (int ispin, int ik_band, int nstates_local, int nbasis_local, const std::complex< double > *wfc)
	Set band-k wavefunctions from packed complex values.
void	set_wfc_band_spinor_packed (int ik_band, int nstates_local, int nbasis_local, const std::complex< double > *wfc_up, const std::complex< double > *wfc_dn)
	Set spinor band-k wavefunctions from packed complex values.
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 imaginary-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.
G0W0QpeResult	get_g0w0_qpe_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-energies and quasiparticle energies for k-grid states.
std::vector< double >	get_g0w0_spectral_function_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 > &omegas, const std::vector< double > &vxc, const std::vector< double > &vexx)
	Get G0W0 spectral functions for k-grid states.
G0W0SpectralFunctionResult	get_g0w0_spectral_function_with_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 > &omegas, const std::vector< double > &vxc, const std::vector< double > &vexx)
	Get G0W0 spectral functions and continued self-energies 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.
G0W0QpeResult	get_g0w0_qpe_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-energies and quasiparticle energies for band-k states.
std::vector< double >	get_g0w0_spectral_function_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 > &omegas, const std::vector< double > &vxc_band, const std::vector< double > &vexx_band)
	Get G0W0 spectral functions for band k-point states.
G0W0SpectralFunctionResult	get_g0w0_spectral_function_with_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 > &omegas, const std::vector< double > &vxc_band, const std::vector< double > &vexx_band)
	Get G0W0 spectral functions and continued self-energies for band-k states.

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:197

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

[in]

comm

MPI communicator for parallel computation.

◆ ~Handler()

librpa::Handler::~Handler

(

)

Defatul destructor - automatically frees handler if not already freed.

Note

Rely 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_c_handler()

const LibrpaHandler * librpa::Handler::get_c_handler ( ) const

inline

Get underlying C handler.

Returns

Non-owning pointer to the wrapped C handler.

◆ 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_qpe_band_k()

G0W0QpeResult librpa::Handler::get_g0w0_qpe_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-energies and quasiparticle energies for band-k states.

Parameters

[in]	opts	Runtime options.
[in]	n_spins	Number of spin channels.
[in]	iks_band_this	Band k-point indices computed 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 selected band states.
[in]	vexx_band	Exact-exchange potential for selected band states.

Returns

Correlation self-energies and quasiparticle energies.

◆ get_g0w0_qpe_kgrid()

G0W0QpeResult librpa::Handler::get_g0w0_qpe_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-energies and quasiparticle energies for k-grid states.

Parameters

[in]	opts	Runtime options.
[in]	n_spins	Number of spin channels.
[in]	iks_this	K-point indices computed 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-energies and quasiparticle energies.

◆ 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_g0w0_spectral_function_band_k()

std::vector< double > librpa::Handler::get_g0w0_spectral_function_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 > &	omegas,
		const std::vector< double > &	vxc_band,
		const std::vector< double > &	vexx_band )

Get G0W0 spectral functions for band k-point states.

The returned data are ordered as [spin][band k-point][state][omega].

Parameters

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

Returns

Spectral-function values.

◆ get_g0w0_spectral_function_kgrid()

std::vector< double > librpa::Handler::get_g0w0_spectral_function_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 > &	omegas,
		const std::vector< double > &	vxc,
		const std::vector< double > &	vexx )

Get G0W0 spectral functions for k-grid states.

The returned data are ordered as [spin][k-point][state][omega].

Parameters

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

Returns

Spectral-function values.

◆ get_g0w0_spectral_function_with_sigc_band_k()

G0W0SpectralFunctionResult librpa::Handler::get_g0w0_spectral_function_with_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 > &	omegas,
		const std::vector< double > &	vxc_band,
		const std::vector< double > &	vexx_band )

Get G0W0 spectral functions and continued self-energies for band-k states.

Parameters

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

Returns

Spectral functions and continued correlation self-energies.

◆ get_g0w0_spectral_function_with_sigc_kgrid()

G0W0SpectralFunctionResult librpa::Handler::get_g0w0_spectral_function_with_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 > &	omegas,
		const std::vector< double > &	vxc,
		const std::vector< double > &	vexx )

Get G0W0 spectral functions and continued self-energies for k-grid states.

Parameters

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

Returns

Spectral functions and continued correlation self-energies.

◆ get_imaginary_frequency_grids()

void librpa::Handler::get_imaginary_frequency_grids	(	const Options &	opts,
		std::vector< double > &	omegas,
		std::vector< double > &	weights )

Construct imaginary-frequency grids.

Parameters

[in]	opts	Runtime options.
[out]	omegas	Frequency points.
[out]	weights	Quadrature weights.

◆ 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

[in]

comm

MPI communicator.

◆ set_ao_basis_aux()

void librpa::Handler::set_ao_basis_aux	(	const std::vector< size_t > &	nbs_aux,
		const std::vector< std::vector< int > > &	l_shells = {} )

Set the auxiliary atomic-orbital basis.

Parameters

[in]	nbs_aux	Number of auxiliary basis functions per atom.
[in]	l_shells	Optional angular momenta grouped by atom.

◆ set_ao_basis_aux_shrink()

void librpa::Handler::set_ao_basis_aux_shrink	(	const std::vector< size_t > &	nbs_aux_shrink,
		const std::vector< std::vector< int > > &	l_shells = {} )

Set the compressed auxiliary atomic-orbital basis.

Parameters

[in]	nbs_aux_shrink	Number of compressed auxiliary functions per atom.
[in]	l_shells	Optional angular momenta grouped by atom.

◆ set_ao_basis_wfc()

void librpa::Handler::set_ao_basis_wfc	(	const std::vector< size_t > &	nbs_wfc,
		const std::vector< std::vector< int > > &	l_shells = {} )

Set the wavefunction atomic-orbital basis.

Parameters

[in]	nbs_wfc	Number of basis functions per atom.
[in]	l_shells	Optional angular momenta grouped by atom.

◆ set_atoms()

void librpa::Handler::set_atoms	(	const std::vector< int > &	types,
		const std::vector< double > &	pos_cart )

Set atom types and Cartesian coordinates.

Parameters

[in]	types	Species indices.
[in]	pos_cart	Cartesian coordinates in Bohr.

◆ set_aux_bare_coulomb_k_2d_block()

void librpa::Handler::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 a bare Coulomb matrix block.

Parameters

[in]	ik	K-point index.
[in]	mu_begin	First row index.
[in]	mu_end	Row end index.
[in]	nu_begin	First column index.
[in]	nu_end	Column end index.
[in]	Vq_real_in	Real parts of the block.
[in]	Vq_imag_in	Imaginary parts of the block.

◆ set_aux_bare_coulomb_k_2d_block_packed()

void librpa::Handler::set_aux_bare_coulomb_k_2d_block_packed	(	int	ik,
		int	mu_begin,
		int	mu_end,
		int	nu_begin,
		int	nu_end,
		const std::complex< double > *	Vq )

Set a bare Coulomb matrix block from packed complex values.

Parameters

[in]	ik	K-point index.
[in]	mu_begin	First row index.
[in]	mu_end	Row end index.
[in]	nu_begin	First column index.
[in]	nu_end	Column end index.
[in]	Vq	Complex block values.

◆ set_aux_bare_coulomb_k_atom_pair()

void librpa::Handler::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 in atom-pair format.

Parameters

[in]	ik	K-point index.
[in]	I	First atom index.
[in]	J	Second atom index.
[in]	naux_mu	Row size.
[in]	naux_nu	Column size.
[in]	Vq_real_in	Real parts of the matrix.
[in]	Vq_imag_in	Imaginary parts of the matrix.
[in]	vq_threshold	Screening threshold.

◆ set_aux_bare_coulomb_k_atom_pair_packed()

void librpa::Handler::set_aux_bare_coulomb_k_atom_pair_packed	(	int	ik,
		int	I,
		int	J,
		int	naux_mu,
		int	naux_nu,
		const std::complex< double > *	Vq,
		double	vq_threshold )

Set bare Coulomb matrix elements from a packed complex atom-pair matrix.

Parameters

[in]	ik	K-point index.
[in]	I	First atom index.
[in]	J	Second atom index.
[in]	naux_mu	Row size.
[in]	naux_nu	Column size.
[in]	Vq	Complex matrix elements.
[in]	vq_threshold	Screening threshold.

◆ set_aux_cut_coulomb_k_2d_block()

void librpa::Handler::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 a truncated Coulomb matrix block.

Parameters

[in]	ik	K-point index.
[in]	mu_begin	First row index.
[in]	mu_end	Row end index.
[in]	nu_begin	First column index.
[in]	nu_end	Column end index.
[in]	Vq_real_in	Real parts of the block.
[in]	Vq_imag_in	Imaginary parts of the block.

◆ set_aux_cut_coulomb_k_2d_block_packed()

void librpa::Handler::set_aux_cut_coulomb_k_2d_block_packed	(	int	ik,
		int	mu_begin,
		int	mu_end,
		int	nu_begin,
		int	nu_end,
		const std::complex< double > *	Vq )

Set a truncated Coulomb matrix block from packed complex values.

Parameters

[in]	ik	K-point index.
[in]	mu_begin	First row index.
[in]	mu_end	Row end index.
[in]	nu_begin	First column index.
[in]	nu_end	Column end index.
[in]	Vq	Complex block values.

◆ set_aux_cut_coulomb_k_atom_pair()

void librpa::Handler::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 in atom-pair format.

Parameters

[in]	ik	K-point index.
[in]	I	First atom index.
[in]	J	Second atom index.
[in]	naux_mu	Row size.
[in]	naux_nu	Column size.
[in]	Vq_real_in	Real parts of the matrix.
[in]	Vq_imag_in	Imaginary parts of the matrix.
[in]	vq_threshold	Screening threshold.

◆ set_aux_cut_coulomb_k_atom_pair_packed()

void librpa::Handler::set_aux_cut_coulomb_k_atom_pair_packed	(	int	ik,
		int	I,
		int	J,
		int	naux_mu,
		int	naux_nu,
		const std::complex< double > *	Vq,
		double	vq_threshold )

Set truncated Coulomb matrix elements from a packed complex atom-pair matrix.

Parameters

[in]	ik	K-point index.
[in]	I	First atom index.
[in]	J	Second atom index.
[in]	naux_mu	Row size.
[in]	naux_nu	Column size.
[in]	Vq	Complex matrix elements.
[in]	vq_threshold	Screening threshold.

◆ set_band_kvec()

void librpa::Handler::set_band_kvec	(	int	n_kpts_band,
		const double *	kfrac_band )

Set k-points for band-structure calculations.

Parameters

[in]	n_kpts_band	Number of band k-points.
[in]	kfrac_band	Fractional band k-point coordinates.

◆ set_band_occ_eigval()

void librpa::Handler::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.

Parameters

[in]	n_spins	Number of spin channels.
[in]	n_kpts_band	Number of band k-points.
[in]	n_states	Number of states.
[in]	occ	Occupation numbers.
[in]	eig	Eigenvalues.

◆ set_basis_convention()

void librpa::Handler::set_basis_convention	(	int	bloch_phase,
		int	bloch_ratom,
		LibrpaAngularOrder	order,
		LibrpaRshCoeff	nega_m,
		LibrpaRshCoeff	posi_m )

Set basis-convention metadata used by symmetry reductions.

Parameters

[in]	bloch_phase	Bloch-sum phase sign.
[in]	bloch_ratom	Atom-position coefficient in the Bloch phase.
[in]	order	Angular basis ordering.
[in]	nega_m	Real-spherical-harmonic convention for negative m.
[in]	posi_m	Real-spherical-harmonic convention for positive m.

◆ set_dielect_func_imagfreq()

void librpa::Handler::set_dielect_func_imagfreq	(	const std::vector< double > &	omegas_imag,
		const std::vector< double > &	dielect_func )

Set the dielectric function on the imaginary-frequency axis.

Parameters

[in]	omegas_imag	Imaginary-frequency points.
[in]	dielect_func	Dielectric-function values.

◆ set_kgrids_kvec() [1/2]

void librpa::Handler::set_kgrids_kvec	(	int	nk1,
		int	nk2,
		int	nk3,
		const std::vector< double > &	kvecs,
		const std::vector< double > &	kweights = {} )

Set loaded SCF k-points from vectors.

Parameters

[in]	nk1	Grid size along direction 1.
[in]	nk2	Grid size along direction 2.
[in]	nk3	Grid size along direction 3.
[in]	kvecs	Cartesian k-point vectors.
[in]	kweights	Optional weights, normalized to sum to one.

◆ set_kgrids_kvec() [2/2]

void librpa::Handler::set_kgrids_kvec	(	int	nk1,
		int	nk2,
		int	nk3,
		int	nkpts,
		const double *	kvecs,
		const double *	kweights = nullptr )

Set loaded SCF k-points from arrays.

Parameters

[in]	nk1	Grid size along direction 1.
[in]	nk2	Grid size along direction 2.
[in]	nk3	Grid size along direction 3.
[in]	nkpts	Number of loaded SCF k-points.
[in]	kvecs	Cartesian k-point vectors.
[in]	kweights	Optional weights, normalized to sum to one.

◆ set_kq_mapping()

void librpa::Handler::set_kq_mapping

(

const std::vector< int > &

map_q_ks

)

Set the mapping from loaded SCF k-points to Coulomb q-points.

Parameters

[in]

map_q_ks

Representative q-point index for each loaded k-point.

◆ set_latvec_and_G()

void librpa::Handler::set_latvec_and_G	(	const double	lat_mat[9],
		const double	G_mat[9] )

Set direct and reciprocal lattice vectors.

Parameters

[in]	lat_mat	Direct lattice vectors in Bohr.
[in]	G_mat	Reciprocal lattice vectors in Bohr^-1.

◆ set_lri_coeff()

void librpa::Handler::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,
		int	shrink_aux = 0 )

Set local RI coefficients.

Parameters

[in]	routing	Parallel routing strategy.
[in]	I	First atom index.
[in]	J	Second atom index.
[in]	nbasis_i	Basis size on atom I.
[in]	nbasis_j	Basis size on atom J.
[in]	naux_mu	Auxiliary basis size.
[in]	R	Lattice vector.
[in]	Cs_in	RI coefficients.
[in]	shrink_aux	Nonzero selects the compressed auxiliary basis.

◆ set_scf_dimension()

void librpa::Handler::set_scf_dimension	(	int	nspins,
		int	nkpts,
		int	nstates,
		int	nbasis,
		int	nspinor = 1 )

Set mean-field wavefunction dimensions.

Parameters

[in]	nspins	Number of spin channels.
[in]	nkpts	Number of loaded SCF k-points.
[in]	nstates	Number of electronic states.
[in]	nbasis	Number of basis functions.
[in]	nspinor	Number of spinor components per wavefunction.

◆ set_symmetry_operations()

void librpa::Handler::set_symmetry_operations	(	int	n_symops,
		int	row_conv,
		const int *	rotmats,
		const double *	trans = nullptr )

Set real-space symmetry operations.

Parameters

[in]	n_symops	Number of operations.
[in]	row_conv	Nonzero for row-fractional rotations.
[in]	rotmats	Flattened rotation matrices.
[in]	trans	Optional flattened fractional translations.

◆ set_velocity_matrix()

void librpa::Handler::set_velocity_matrix	(	int	n_spins,
		int	n_kpts,
		int	n_states,
		const double *	velocity_real,
		const double *	velocity_imag )

Set velocity matrices from separate real and imaginary arrays.

Parameters

[in]	n_spins	Number of spin channels.
[in]	n_kpts	Number of k-points.
[in]	n_states	Number of states.
[in]	velocity_real	Real parts of the matrices.
[in]	velocity_imag	Imaginary parts of the matrices.

◆ set_velocity_matrix_packed()

void librpa::Handler::set_velocity_matrix_packed	(	int	n_spins,
		int	n_kpts,
		int	n_states,
		const std::complex< double > *	velocity )

Set velocity matrices from packed complex values.

Parameters

[in]	n_spins	Number of spin channels.
[in]	n_kpts	Number of k-points.
[in]	n_states	Number of states.
[in]	velocity	Complex matrix values.

◆ set_wfc()

void librpa::Handler::set_wfc	(	int	ispin,
		int	ik,
		int	nstates_local,
		int	nbasis_local,
		const double *	wfc_real,
		const double *	wfc_imag )

Set wavefunction coefficients from separate real and imaginary arrays.

Parameters

[in]	ispin	Spin index.
[in]	ik	K-point index.
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc_real	Real parts of the coefficients.
[in]	wfc_imag	Imaginary parts of the coefficients.

◆ set_wfc_band()

void librpa::Handler::set_wfc_band	(	int	ispin,
		int	ik_band,
		int	nstates_local,
		int	nbasis_local,
		const double *	wfc_real,
		const double *	wfc_imag )

Set band-k wavefunctions from separate real and imaginary arrays.

Parameters

[in]	ispin	Spin index.
[in]	ik_band	Band k-point index.
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc_real	Real parts of the coefficients.
[in]	wfc_imag	Imaginary parts of the coefficients.

◆ set_wfc_band_packed()

void librpa::Handler::set_wfc_band_packed	(	int	ispin,
		int	ik_band,
		int	nstates_local,
		int	nbasis_local,
		const std::complex< double > *	wfc )

Set band-k wavefunctions from packed complex values.

Parameters

[in]	ispin	Spin index.
[in]	ik_band	Band k-point index.
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc	Complex coefficients.

◆ set_wfc_band_spinor()

void librpa::Handler::set_wfc_band_spinor	(	int	ik_band,
		int	nstates_local,
		int	nbasis_local,
		const double *	wfc_up_real,
		const double *	wfc_up_imag,
		const double *	wfc_dn_real,
		const double *	wfc_dn_imag )

Set spinor band-k wavefunctions from separate real and imaginary arrays.

Parameters

[in]	ik_band	Band k-point index.
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc_up_real	Real parts of the spin-up coefficients.
[in]	wfc_up_imag	Imaginary parts of the spin-up coefficients.
[in]	wfc_dn_real	Real parts of the spin-down coefficients.
[in]	wfc_dn_imag	Imaginary parts of the spin-down coefficients.

◆ set_wfc_band_spinor_packed()

void librpa::Handler::set_wfc_band_spinor_packed	(	int	ik_band,
		int	nstates_local,
		int	nbasis_local,
		const std::complex< double > *	wfc_up,
		const std::complex< double > *	wfc_dn )

Set spinor band-k wavefunctions from packed complex values.

Parameters

[in]	ik_band	Band k-point index.
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc_up	Spin-up coefficients.
[in]	wfc_dn	Spin-down coefficients.

◆ set_wfc_packed()

void librpa::Handler::set_wfc_packed	(	int	ispin,
		int	ik,
		int	nstates_local,
		int	nbasis_local,
		const std::complex< double > *	wfc )

Set wavefunction coefficients from a packed complex array.

Parameters

[in]	ispin	Spin index.
[in]	ik	K-point index.
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc	Complex coefficients.

◆ set_wfc_spinor()

void librpa::Handler::set_wfc_spinor	(	int	ik,
		int	nstates_local,
		int	nbasis_local,
		const double *	wfc_up_real,
		const double *	wfc_up_imag,
		const double *	wfc_dn_real,
		const double *	wfc_dn_imag )

Set spinor wavefunction coefficients from separate real and imaginary arrays.

Parameters

[in]	ik	K-point index.
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc_up_real	Real parts of the spin-up coefficients.
[in]	wfc_up_imag	Imaginary parts of the spin-up coefficients.
[in]	wfc_dn_real	Real parts of the spin-down coefficients.
[in]	wfc_dn_imag	Imaginary parts of the spin-down coefficients.

◆ set_wfc_spinor_packed()

void librpa::Handler::set_wfc_spinor_packed	(	int	ik,
		int	nstates_local,
		int	nbasis_local,
		const std::complex< double > *	wfc_up,
		const std::complex< double > *	wfc_dn )

Set spinor wavefunction coefficients from packed complex arrays.

Parameters

[in]	ik	K-point index.
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc_up	Spin-up coefficients.
[in]	wfc_dn	Spin-down coefficients.

◆ set_wg_ekb_efermi()

void librpa::Handler::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.

Parameters

[in]	nspins	Number of spin channels.
[in]	nkpts	Number of k-points.
[in]	nstates	Number of states.
[in]	wg	Occupation numbers.
[in]	ekb	Eigenvalues.
[in]	efermi	Fermi level.

---

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

• librpa.hpp

---

Generated by  1.13.2