librpahandler Type Reference

LibRPA

• librpa_f03
• librpahandler

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librpa_f03::librpahandler Type Reference

High-level Fortran wrapper for LibRPA handler. More...

Type definitions
type(c_ptr)	ptr_c_handle = c_null_ptr
procedure	init (this, comm)
	Create a new LibRPA handler instance.
procedure	free (this)
	Destroy a LibRPA handler instance.
procedure	set_scf_dimension (this, nspins, nkpts, nstates, nbasis)
	Set SCF wavefunction dimension.
procedure	set_wg_ekb_efermi (this, nspins, nkpts, nstates, wg, ekb, efermi)
	Set occupation numbers, eigenvalues, and Fermi level.
procedure	set_wfc (this, ispin, ik, nstates_local, nbasis_local, wfc_cplx)
	Set the wave-function expansion coefficients.
procedure	set_ao_basis_wfc (this, natoms, nbs_wfc)
	Set the wave-function atomic basis.
procedure	set_ao_basis_aux (this, natoms, nbs_aux)
	Set the auxiliary atomic basis.
procedure	set_latvec_and_g (this, latt, recplatt)
	Set the direct and reciprocal lattice vectors.
procedure	set_atoms (this, natoms, types, posi_cart)
	Set types and coordinates of the atoms in the model.
procedure	set_kgrids_kvec (this, nk1, nk2, nk3, kvecs)
	Set k-point grid vectors.
procedure	set_ibz_mapping (this, nkpts, map_ibzk)
	Set the mapping from full k-point list to the irreducbile sector.
procedure	set_lri_coeff (this, routing, i_atom, j_atom, nao_i, nao_j, naux_i, r, coeff)
	Set the local RI coefficients.
procedure	set_aux_bare_coulomb_k_atom_pair (this, ik, i_atom, j_atom, naux_i, naux_j, vq, vq_threshold)
	Set bare Coulomb matrix elements (atom-pair format).
procedure	set_aux_cut_coulomb_k_atom_pair (this, ik, i_atom, j_atom, naux_i, naux_j, vq, vq_threshold)
	Set truncated Coulomb matrix elements (atom-pair format).
procedure	set_aux_bare_coulomb_k_2d_block (this, ik, mu_begin, mu_end, nu_begin, nu_end, vq)
	Set bare Coulomb matrix elements (2D block format).
procedure	set_aux_cut_coulomb_k_2d_block (this, ik, mu_begin, mu_end, nu_begin, nu_end, vq)
	Set truncated Coulomb matrix elements (2D block format).
procedure	set_dielect_func_imagfreq (this, nfreq, omegas_imag, dielect_func)
	Set dielectric function on imaginary frequency axis.
procedure	set_band_kvec (this, nkpts_band, kfrac_band)
	Set k-points for band structure calculations.
procedure	set_wfc_band (this, ispin, ik_band, nstates_local, nbasis_local, wfc_cplx)
	Set the wave-function expansion coefficients for band calculation.
procedure	set_band_occ_eigval (this, nspins, nkpts_band, nstates, occ, eig)
	Set occupation numbers and eigenvalues for band k-points.
procedure	reset_band_data (this)
	Reset band structure data.
procedure	get_imaginary_frequency_grids (this, opts, omegas, weights)
	Construct and return frequency grids.
procedure	get_rpa_correlation_energy (this, opts, nkpts_ibz, contrib_ibzk)
	Compute RPA correlation energy.
procedure	build_exx (this, opts)
	Build exact-exchange matrix in real space.
procedure	get_exx_pot_kgrid (this, opts, n_spins, n_kpts_this, iks_this, i_state_low, i_state_high, vexx)
	Get exact-exchange potential for k-grid states.
procedure	get_exx_pot_band_k (this, opts, n_spins, n_kpts_band_this, iks_band_this, i_state_low, i_state_high, vexx_band)
	Get exact-exchange potential for band k-points.
procedure	build_g0w0_sigma (this, opts)
	Build G0W0 self-energy matrix in real space.
procedure	get_g0w0_sigc_kgrid (this, opts, n_spins, n_kpts_this, iks_this, i_state_low, i_state_high, vxc, vexx, sigc)
	Get G0W0 correlation self-energy for k-grid states.
procedure	get_g0w0_sigc_band_k (this, opts, n_spins, n_kpts_band_this, iks_band_this, i_state_low, i_state_high, vxc_band, vexx_band, sigc_band)
	Get G0W0 correlation self-energy for band k-points.

Detailed Description

High-level Fortran wrapper for LibRPA handler.

This type encapsulates the LibRPA handler and provides member procedures for setting input data and performing calculations.

Usage:

type(LibrpaHandler) :: h

call h%create(mpi_comm_world)

call h%set_scf_dimension(nspins, nkpts, nstates, nbasis)

! ... set more input ...

ec = h%get_rpa_correlation_energy(opts)

call h%destroy()

Member Function/Subroutine Documentation

◆ build_exx()

procedure librpa_f03::librpahandler::build_exx	(	class(librpahandler), intent(inout)	this,
		type(librpaoptions), intent(inout)	opts )

Build exact-exchange matrix in real space.

Parameters

[in,out]	this	Handler.
[in,out]	opts	Runtime options.

◆ build_g0w0_sigma()

procedure librpa_f03::librpahandler::build_g0w0_sigma	(	class(librpahandler), intent(inout)	this,
		type(librpaoptions), intent(inout)	opts )

Build G0W0 self-energy matrix in real space.

Parameters

[in,out]	this	Handler.
[in,out]	opts	Runtime options.

◆ free()

procedure librpa_f03::librpahandler::free

(

class(librpahandler), intent(inout)

this

)

Destroy a LibRPA handler instance.

Frees all internal resources associated with the handler.

Parameters

[in,out]

this

Handler to destroy.

◆ get_exx_pot_band_k()

procedure librpa_f03::librpahandler::get_exx_pot_band_k	(	class(librpahandler), intent(inout)	this,
		type(librpaoptions), intent(inout)	opts,
		integer, intent(in)	n_spins,
		integer, intent(in)	n_kpts_band_this,
		integer, dimension(:), intent(in), contiguous	iks_band_this,
		integer, intent(in)	i_state_low,
		integer, intent(in)	i_state_high,
		real(dp), dimension(i_state_high - i_state_low + 1, n_kpts_band_this, n_spins), intent(inout)	vexx_band )

Get exact-exchange potential for band k-points.

Parameters

[in,out]	this	Handler.
[in,out]	opts	Runtime options.
[in]	n_spins	Number of spin channels.
[in]	n_kpts_band_this	Number of band k-points on this process.
[in]	iks_band_this	List of band k-point indices (1-based).
[in]	i_state_low	First state index (1-based, inclusive).
[in]	i_state_high	Last state index (1-based, inclusive).
[out]	vexx_band	Exact-exchange potentials for band k-points.

◆ get_exx_pot_kgrid()

procedure librpa_f03::librpahandler::get_exx_pot_kgrid	(	class(librpahandler), intent(inout)	this,
		type(librpaoptions), intent(inout)	opts,
		integer, intent(in)	n_spins,
		integer, intent(in)	n_kpts_this,
		integer, dimension(:), intent(in), contiguous	iks_this,
		integer, intent(in)	i_state_low,
		integer, intent(in)	i_state_high,
		real(dp), dimension(i_state_high - i_state_low + 1, n_kpts_this, n_spins), intent(inout)	vexx )

Get exact-exchange potential for k-grid states.

Parameters

[in,out]	this	Handler.
[in,out]	opts	Runtime options.
[in]	n_spins	Number of spin channels.
[in]	n_kpts_this	Number of k-points on this process.
[in]	iks_this	List of k-point indices (1-based).
[in]	i_state_low	First state index (1-based, inclusive).
[in]	i_state_high	Last state index (1-based, inclusive).
[out]	vexx	Exact-exchange potentials.

◆ get_g0w0_sigc_band_k()

procedure librpa_f03::librpahandler::get_g0w0_sigc_band_k	(	class(librpahandler), intent(inout)	this,
		type(librpaoptions), intent(inout)	opts,
		integer, intent(in)	n_spins,
		integer, intent(in)	n_kpts_band_this,
		integer, dimension(:), intent(in), contiguous	iks_band_this,
		integer, intent(in)	i_state_low,
		integer, intent(in)	i_state_high,
		real(dp), dimension(i_state_high - i_state_low + 1, n_kpts_band_this, n_spins), intent(in)	vxc_band,
		real(dp), dimension(i_state_high - i_state_low + 1, n_kpts_band_this, n_spins), intent(in)	vexx_band,
		complex(dp), dimension(i_state_high - i_state_low + 1, n_kpts_band_this, n_spins), intent(inout)	sigc_band )

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

Parameters

[in,out]	this	Handler.
[in,out]	opts	Runtime options.
[in]	n_spins	Number of spin channels.
[in]	n_kpts_band_this	Number of band k-points on this process.
[in]	iks_band_this	List of band k-point indices (1-based).
[in]	i_state_low	First state index (1-based, inclusive).
[in]	i_state_high	Last state index (1-based, inclusive).
[in]	vxc_band	XC potential for band states.
[in]	vexx_band	Exact-exchange potential for band states.
[out]	sigc_band	Correlation self-energy for band (complex).

◆ get_g0w0_sigc_kgrid()

procedure librpa_f03::librpahandler::get_g0w0_sigc_kgrid	(	class(librpahandler), intent(inout)	this,
		type(librpaoptions), intent(inout)	opts,
		integer, intent(in)	n_spins,
		integer, intent(in)	n_kpts_this,
		integer, dimension(:), intent(in), contiguous	iks_this,
		integer, intent(in)	i_state_low,
		integer, intent(in)	i_state_high,
		real(dp), dimension(i_state_high - i_state_low + 1, n_kpts_this, n_spins), intent(in)	vxc,
		real(dp), dimension(i_state_high - i_state_low + 1, n_kpts_this, n_spins), intent(in)	vexx,
		complex(dp), dimension(i_state_high - i_state_low + 1, n_kpts_this, n_spins), intent(inout)	sigc )

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

Parameters

[in,out]	this	Handler.
[in,out]	opts	Runtime options.
[in]	n_spins	Number of spin channels.
[in]	n_kpts_this	Number of k-points on this process.
[in]	iks_this	List of k-point indices (1-based).
[in]	i_state_low	First state index (1-based, inclusive).
[in]	i_state_high	Last state index (1-based, inclusive).
[in]	vxc	XC potential for selected states.
[in]	vexx	Exact-exchange potential for selected states.
[out]	sigc	Correlation self-energy (complex).

◆ get_imaginary_frequency_grids()

procedure librpa_f03::librpahandler::get_imaginary_frequency_grids	(	class(librpahandler), intent(inout)	this,
		type(librpaoptions), intent(inout)	opts,
		real(dp), dimension(:), intent(inout), allocatable	omegas,
		real(dp), dimension(:), intent(inout), allocatable	weights )

Construct and return frequency grids.

Parameters

[in,out]	this	Handler.
[in,out]	opts	Runtime options.
[out]	omegas	Frequency values.
[out]	weights	Quadrature weights.

◆ get_rpa_correlation_energy()

procedure librpa_f03::librpahandler::get_rpa_correlation_energy	(	class(librpahandler), intent(inout)	this,
		type(librpaoptions), intent(inout)	opts,
		integer, intent(in)	nkpts_ibz,
		complex(dp), dimension(nkpts_ibz), intent(inout)	contrib_ibzk )

Compute RPA correlation energy.

Parameters

[in,out]	this	Handler.
[in,out]	opts	Runtime options.
[in]	nkpts_ibz	Number of irreducible k-points.
[out]	contrib_ibzk	Complex correlation contribution per k-point.

Returns

Total RPA correlation energy.

◆ init()

procedure librpa_f03::librpahandler::init	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	comm )

Create a new LibRPA handler instance.

Allocates and initializes a new LibRPA handler associated with the given MPI communicator.

Parameters

[in,out]	this	Handler to create.
[in]	comm	MPI communicator (e.g., MPI_COMM_WORLD).

◆ reset_band_data()

procedure librpa_f03::librpahandler::reset_band_data

(

class(librpahandler), intent(inout)

this

)

Reset band structure data.

Parameters

[in,out]

this

Handler.

◆ set_ao_basis_aux()

procedure librpa_f03::librpahandler::set_ao_basis_aux	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	natoms,
		integer, dimension(natoms), intent(in)	nbs_aux )

Set the auxiliary atomic basis.

Parameters

natoms	number of atoms
nbs_aux	number of auxiliary basis functions on each atom

◆ set_ao_basis_wfc()

procedure librpa_f03::librpahandler::set_ao_basis_wfc	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	natoms,
		integer, dimension(natoms), intent(in)	nbs_wfc )

Set the wave-function atomic basis.

Parameters

natoms	number of atoms
nbs_wfc	number of wave-function basis on each atom

◆ set_atoms()

procedure librpa_f03::librpahandler::set_atoms	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	natoms,
		integer, dimension(natoms), intent(in)	types,
		real(dp), dimension(3, natoms), intent(in)	posi_cart )

Set types and coordinates of the atoms in the model.

Parameters

natoms	number of atoms
types	species type of each atom
pos_cart	Cartesian coordinates of each atom

◆ set_aux_bare_coulomb_k_2d_block()

procedure librpa_f03::librpahandler::set_aux_bare_coulomb_k_2d_block	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	ik,
		integer, intent(in)	mu_begin,
		integer, intent(in)	mu_end,
		integer, intent(in)	nu_begin,
		integer, intent(in)	nu_end,
		complex(dp), dimension(mu_end-mu_begin+1, nu_end-nu_begin+1), intent(in)	vq )

Set bare Coulomb matrix elements (2D block format).

Parameters

[in,out]	this	Handler.
[in]	ik	K-point index (1-based).
[in]	mu_begin	Starting mu index (1-based).
[in]	mu_end	Ending mu index (inclusive).
[in]	nu_begin	Starting nu index (1-based).
[in]	nu_end	Ending nu index (inclusive).
[in]	vq	Coulomb matrix (complex).

◆ set_aux_bare_coulomb_k_atom_pair()

procedure librpa_f03::librpahandler::set_aux_bare_coulomb_k_atom_pair	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	ik,
		integer, intent(in)	i_atom,
		integer, intent(in)	j_atom,
		integer, intent(in)	naux_i,
		integer, intent(in)	naux_j,
		complex(dp), dimension(naux_i, naux_j), intent(in)	vq,
		real(dp), intent(in)	vq_threshold )

Set bare Coulomb matrix elements (atom-pair format).

Parameters

[in,out]	this	Handler.
[in]	ik	K-point index (1-based).
[in]	i_atom	Atom I index (1-based).
[in]	j_atom	Atom J index (1-based).
[in]	naux_i	Number of aux functions for i.
[in]	naux_j	Number of aux functions for j.
[in]	vq	Coulomb matrix (naux_i x naux_j, complex).
[in]	vq_threshold	Threshold for screening.

◆ set_aux_cut_coulomb_k_2d_block()

procedure librpa_f03::librpahandler::set_aux_cut_coulomb_k_2d_block	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	ik,
		integer, intent(in)	mu_begin,
		integer, intent(in)	mu_end,
		integer, intent(in)	nu_begin,
		integer, intent(in)	nu_end,
		complex(dp), dimension(mu_end-mu_begin+1, nu_end-nu_begin+1), intent(in)	vq )

Set truncated Coulomb matrix elements (2D block format).

Parameters

[in,out]	this	Handler.
[in]	ik	K-point index (1-based).
[in]	mu_begin	Starting mu index (1-based).
[in]	mu_end	Ending mu index (inclusive).
[in]	nu_begin	Starting nu index (1-based).
[in]	nu_end	Ending nu index (inclusive).
[in]	vq	Coulomb matrix (complex).

◆ set_aux_cut_coulomb_k_atom_pair()

procedure librpa_f03::librpahandler::set_aux_cut_coulomb_k_atom_pair	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	ik,
		integer, intent(in)	i_atom,
		integer, intent(in)	j_atom,
		integer, intent(in)	naux_i,
		integer, intent(in)	naux_j,
		complex(dp), dimension(naux_i, naux_j), intent(in)	vq,
		real(dp), intent(in)	vq_threshold )

Set truncated Coulomb matrix elements (atom-pair format).

Parameters

[in,out]	this	Handler.
[in]	ik	K-point index (1-based).
[in]	i_atom	Atom I index (1-based).
[in]	j_atom	Atom J index (1-based).
[in]	naux_i	Number of aux functions for i.
[in]	naux_j	Number of aux functions for j.
[in]	vq	Coulomb matrix (naux_i x naux_j, complex).
[in]	vq_threshold	Threshold for screening.

◆ set_band_kvec()

procedure librpa_f03::librpahandler::set_band_kvec	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	nkpts_band,
		real(dp), dimension(3, nkpts_band), intent(in)	kfrac_band )

Set k-points for band structure calculations.

Parameters

[in,out]	this	Handler.
[in]	nkpts_band	Number of band k-points.
[in]	kfrac_band	Band k-point coordinates (3 x nkpts_band, fractional).

◆ set_band_occ_eigval()

procedure librpa_f03::librpahandler::set_band_occ_eigval	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	nspins,
		integer, intent(in)	nkpts_band,
		integer, intent(in)	nstates,
		real(dp), dimension(nstates, nkpts_band, nspins), intent(in)	occ,
		real(dp), dimension(nstates, nkpts_band, nspins), intent(in)	eig )

Set occupation numbers and eigenvalues for band k-points.

Parameters

[in,out]	this	Handler.
[in]	nspins	Number of spin channels.
[in]	nkpts_band	Number of band k-points.
[in]	nstates	Number of states.
[in]	occ	Occupation numbers (nstates x nkpts_band x nspins).
[in]	eig	Eigenvalues (nstates x nkpts_band x nspins).

◆ set_dielect_func_imagfreq()

procedure librpa_f03::librpahandler::set_dielect_func_imagfreq	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	nfreq,
		real(dp), dimension(nfreq), intent(in)	omegas_imag,
		real(dp), dimension(nfreq), intent(in)	dielect_func )

Set dielectric function on imaginary frequency axis.

Parameters

[in,out]	this	Handler.
[in]	nfreq	Number of frequency points.
[in]	omegas_imag	Imaginary frequency values.
[in]	dielect_func	Dielectric function values.

◆ set_ibz_mapping()

procedure librpa_f03::librpahandler::set_ibz_mapping	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	nkpts,
		integer, dimension(nkpts), intent(in)	map_ibzk )

Set the mapping from full k-point list to the irreducbile sector.

Example: four-k-point case where the first two and last points are in the irreducbile sector, and the third point is mapped to the second, then map_ibzk should be (1, 2, 2, 4)

Parameters

nkpts	number of k-points in the full Brillouin zone
map_ibzk	mapping to the k-point in the irreducible sector

◆ set_kgrids_kvec()

procedure librpa_f03::librpahandler::set_kgrids_kvec	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	nk1,
		integer, intent(in)	nk2,
		integer, intent(in)	nk3,
		real(dp), dimension(3, nk1*nk2*nk3), intent(in)	kvecs )

Set k-point grid vectors.

Parameters

[in,out]	this	Handler.
[in]	nk1	Number of k-points along direction 1.
[in]	nk2	Number of k-points along direction 2.
[in]	nk3	Number of k-points along direction 3.
[in]	kvecs	K-point vectors (3 x nk1*nk2*nk3, Cartesian).

◆ set_latvec_and_g()

procedure librpa_f03::librpahandler::set_latvec_and_g	(	class(librpahandler), intent(inout)	this,
		real(dp), dimension(3, 3), intent(in)	latt,
		real(dp), dimension(3, 3), intent(in)	recplatt )

Set the direct and reciprocal lattice vectors.

Each column is a lattice/reciprocal lattice vector.

Parameters

latt	lattice vectors (in Bohr)
recplatt	reciprocal lattice vectors (in Bohr^-1)

◆ set_lri_coeff()

procedure librpa_f03::librpahandler::set_lri_coeff	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	routing,
		integer, intent(in)	i_atom,
		integer, intent(in)	j_atom,
		integer, intent(in)	nao_i,
		integer, intent(in)	nao_j,
		integer, intent(in)	naux_i,
		integer, dimension(3), intent(in)	r,
		real(dp), dimension(:, :, :), intent(in), contiguous	coeff )

Set the local RI coefficients.

Parameters

routing	Parallel routing, should be one of the LIBRPA_ROUTING_* parameters
i_atom	Index of atom I (starting from 1)
j_atom	Index of atom J (starting from 1)
nao_i	Number of wave-functions basis on atom I
nao_j	Number of wave-functions basis on atom J
naux_i	Number of auxiliary basis on atom I
r	Index of unit cell in the crystal, with (0,0,0) at the origin
coeff	Local RI coefficients associated with atom pair I-J, with auxiliary basis on I.

◆ set_scf_dimension()

procedure librpa_f03::librpahandler::set_scf_dimension	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	nspins,
		integer, intent(in)	nkpts,
		integer, intent(in)	nstates,
		integer, intent(in)	nbasis )

Set SCF wavefunction dimension.

Parameters

[in,out]	this	Handler.
[in]	nspins	Number of spin channels.
[in]	nkpts	Number of k-points.
[in]	nstates	Number of electronic states.
[in]	nbasis	Number of basis functions.

◆ set_wfc()

procedure librpa_f03::librpahandler::set_wfc	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	ispin,
		integer, intent(in)	ik,
		integer, intent(in)	nstates_local,
		integer, intent(in)	nbasis_local,
		complex(dp), dimension(nbasis_local, nstates_local), intent(in), target	wfc_cplx )

Set the wave-function expansion coefficients.

Parameters

ispin	spin index (starting from 1) of the wave function
ik	(global) k-point index (starting from 1) of the wave function
nstates_local	local dimenstion (number of states) of the parsed wave-function
nbasis_local	local dimenstion (number of basis functions) of the parsed wave-function
wfc_cplx	Complex-valued wave function to parse

◆ set_wfc_band()

procedure librpa_f03::librpahandler::set_wfc_band	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	ispin,
		integer, intent(in)	ik_band,
		integer, intent(in)	nstates_local,
		integer, intent(in)	nbasis_local,
		complex(dp), dimension(nbasis_local, nstates_local), intent(in), target	wfc_cplx )

Set the wave-function expansion coefficients for band calculation.

Parameters

ispin	spin index (starting from 1) of the wave function
ik_band	(global) k-point index (starting from 1) of the wave function
nstates_local	local dimenstion (number of states) of the parsed wave-function
nbasis_local	local dimenstion (number of basis functions) of the parsed wave-function
wfc_cplx	Complex-valued wave function to parse

◆ set_wg_ekb_efermi()

procedure librpa_f03::librpahandler::set_wg_ekb_efermi	(	class(librpahandler), intent(inout)	this,
		integer, intent(in)	nspins,
		integer, intent(in)	nkpts,
		integer, intent(in)	nstates,
		real(dp), dimension(nstates, nkpts, nspins), intent(in)	wg,
		real(dp), dimension(nstates, nkpts, nspins), intent(in)	ekb,
		real(dp), intent(in)	efermi )

Set occupation numbers, eigenvalues, and Fermi level.

Parameters

[in,out]	this	Handler.
[in]	nspins	Number of spin channels.
[in]	nkpts	Number of k-points.
[in]	nstates	Number of electronic states.
[in]	wg	Occupation numbers (nstates x nkpts x nspins).
[in]	ekb	Eigenvalues (nstates x nkpts x nspins).
[in]	efermi	Fermi level.

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

• librpa_f03.f90

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