librpaoptions Type Reference

LibRPA

• librpa_f03
• librpaoptions

List of all members

librpa_f03::librpaoptions Type Reference

High-level Fortran wrapper for runtime options. More...

Type definitions
character(len=librpa_max_strlen)	output_dir
	Output directory for result files.
character(len=librpa_max_strlen)	restart_from_dir
	Experimental: directory to read restart checkpoint files from; empty uses output_dir.
integer	parallel_routing
	Parallel distribution strategy; use LIBRPA_ROUTING_* constants.
real(dp)	vq_threshold
	Real-space Coulomb matrix screening threshold.
logical	use_kpara_scf_eigvec
	Experimental: use k-point-parallel distribution of SCF eigenvectors.
integer	tfgrids_type
	Time-frequency integration grid type; use LIBRPA_TFGRID_* constants.
integer	nfreq
	Number of frequency integration grid points.
real(dp)	tfgrids_freq_min
	Minimum frequency for grid generation, in Hartree.
real(dp)	tfgrids_freq_interval
	Frequency interval for even-spaced grids, in Hartree.
real(dp)	tfgrids_freq_max
	Maximum frequency for grid generation, in Hartree.
real(dp)	tfgrids_time_min
	Minimum time for grid generation, in Hartree^-1.
real(dp)	tfgrids_time_interval
	Time interval for even-spaced grids, in Hartree^-1.
real(dp)	minimax_emin
	Experimental: minimum transition energy for minimax grid generation.
real(dp)	minimax_emax
	Experimental: maximum transition energy for minimax grid generation.
real(dp)	minimax_regulation
	Experimental: regulation parameter for minimax transformation matrix.
logical	use_fullcoul_eps
	Experimental: use full Coulomb interaction in \(\varepsilon = 1 - v \chi^0\).
logical	use_fullcoul_exx
	Experimental: use full Coulomb interaction in the exact-exchange operator.
logical	use_fullcoul_wc
	Experimental: use full Coulomb interaction in \(W^c = (\varepsilon^{-1} - 1) v\).
logical	use_symmetry_exx
	Experimental: use the symmetry context in exact-exchange paths.
logical	use_symmetry_gw
	Experimental: use the symmetry context in GW paths.
logical	use_symmetry_rpa
	Experimental: use the symmetry context in RPA/chi0 paths.
logical	output_abacus_gw_gf
	Experimental: output ABACUS-compatible GW Green's-function data.
integer	n_bands_chi0
	Experimental: maximum number of bands for response-function construction.
integer	n_bands_sigc
	Experimental: maximum number of bands for correlation self-energy construction.
integer	option_bvk_remap
	BvK remapping option for band interpolation: 0 single nearest image, 1 Wigner-Seitz.
real(dp)	gf_threshold
	Real-space Green's function screening threshold for response function.
integer	libri_chi0_collect_s0_chunk
	Number of first-index atoms per LibRI chi0 collection chunk.
integer(c_long_long)	libri_chi0_collect_max_bytes
	Maximum estimated local chi0 tensor bytes per LibRI collection chunk.
logical	use_scalapack_ecrpa
	Use ScaLAPACK to calculate \(E_\text{c}^{\text{RPA}}\).
logical	use_shrink_abfs
	Experimental: use a compressed auxiliary basis.
logical	use_shrink_chi
	Experimental: build response matrices in the compressed auxiliary basis.
integer	n_params_anacon
	Number of parameters for analytic continuation.
integer	n_params_anacon_resample
	Parameters for the source-grid Pade used to resample GW analytic continuation.
integer	anacon_tfgrids_type
	Optional GW analytic-continuation frequency grid type; unset uses original grid.
integer	anacon_nfreq
	Optional number of points for GW analytic-continuation frequency grid.
integer	option_qpe_solver
	Quasi-particle equation solver: 0 damped residual-mixing, 1 quasi-Newton, 2 perturbative.
real(dp)	qpe_solver_thres
	Convergence threshold for the quasi-particle equation solver, in Hartree.
integer	qpe_solver_n_iter_max
	Maximum number of iterations for the quasi-particle equation solver; must be positive.
real(dp)	qpe_solver_damp_factor
	Damping factor for quasi-particle equation solver updates. Used as the initial and maximum factor when adaptive damping is enabled.
logical	use_qpe_adaptive_damp
	Adapt the quasi-particle equation damping factor during the solve.
logical	use_qpe_legacy_update
	Test-only: recover legacy non-adaptive update for QPE solver 0. Ignored when adaptive damping is enabled.
logical	override_qpe_solver_nan
	Keep the final unconverged QPE iterate instead of outputting NaN.
logical	use_hedin_shift
	Use Hedin's poor-man's self-consistency.
integer	istate_ref_hedin_shift
	Absolute zero-based reference state index for Hedin shifts; negative means per-state shift.
real(dp)	sf_gf_omega_shift
	Broadening/shift used for Green's function in spectral-function output, in Hartree.
real(dp)	sf_sigc_omega_shift
	Broadening/shift used for correlation self-energy in spectral-function output, in Hartree.
logical	use_scalapack_gw_wc
	Use ScaLAPACK for computing \(W^c\) from \(\chi^0\).
logical	use_cholesky_gw_wc
	Experimental: use Cholesky factorization for computing \(W^c\) from \(\chi^0\).
logical	use_gpu_replace_scalapack
	Experimental: use GPU to replace scalapack for calculation.
logical	use_elpa_sqrt_coulomb
	Experimental: use elpa for sqrt coulomb matrix.
logical	replace_w_head
	Experimental: replace dielectric matrix head by the macroscopic dielectric function.
integer	option_dielect_func
	Experimental: dielectric-function handling on the imaginary axis.
logical	use_2d_dielectric
	Experimental: use the 2D dielectric-function branch where supported.
integer	rpa_headwing_body_start
	First regular Coulomb-eigenbasis channel used by RPA head/wing correction.
logical	read_sigc_mat_rf
	Experimental: read NAO correlation self-energy matrix in real-space/frequency form.
character(len=librpa_max_strlen)	rpa_headwing_mode
	RPA Gamma correction mode: "qavg" or "head_only".
real(dp)	sqrt_coulomb_threshold
	Threshold for eigenvalues when taking the square root of Coulomb matrices.
real(dp)	libri_chi0_threshold_c
	LibRI threshold of LRI triple coefficients for response function.
real(dp)	libri_chi0_threshold_g
	LibRI threshold of Green's function for response function.
real(dp)	libri_exx_threshold_c
	LibRI threshold of LRI triple coefficients for exact exchange.
real(dp)	libri_exx_threshold_d
	LibRI threshold of density matrices for exact exchange.
real(dp)	libri_exx_threshold_v
	LibRI threshold of Coulomb matrices for exact exchange.
real(dp)	libri_g0w0_threshold_c
	LibRI threshold of LRI triple coefficients for G0W0 correlation self-energy.
real(dp)	libri_g0w0_threshold_g
	LibRI threshold of Green's function for G0W0 correlation self-energy.
real(dp)	libri_g0w0_threshold_wc
	LibRI threshold of screened Coulomb matrix for G0W0 correlation self-energy.
logical	output_gw_sigc_ks_kf
	Output KS-diagonal correlation self-energy in k-space, imaginary frequency domain.
logical	output_gw_sigc_ks_mat_kf
	Experimental: output KS-basis correlation self-energy matrix in k-space and imaginary frequencies.
logical	output_exx_ks_mat_k
	Experimental: output the exact-exchange matrix in the KS basis and k-space.
logical	output_exx_mat_k
	Experimental: output the NAO-basis exact-exchange matrix in k-space as dense binary files.
integer	istate_output_mat_start
	First zero-based KS state included when exporting KS-basis matrices.
integer	istate_output_mat_end
	Half-open KS-basis matrix export end index; negative means all remaining states.
logical	output_gw_sigc_mat_kf
	Experimental: output dense binary NAO-basis correlation self-energy matrices in k-space and imaginary frequencies.
logical	output_gw_sigc_mat_rt
	Experimental: output NAO-basis correlation self-energy matrix in real space and imaginary time.
logical	output_gw_sigc_mat_rf
	Experimental: output NAO-basis correlation self-energy matrix in real space and imaginary frequencies.
logical	output_wc_rf
	Experimental: output \(W^c\) matrix in real space and imaginary frequency.
logical	output_wc_rf_atom_pair
	Experimental: output \(W^c(R,i\omega)\) as atom-pair block files.
integer	ifreq_output_wc_start
	First zero-based \(W^c\) frequency index to output.
integer	ifreq_output_wc_end
	Half-open \(W^c\) frequency output end index; negative means all remaining frequencies.
procedure	init (opts)
	Initialize runtime options to default values.
procedure	set_output_dir (opts, output_dir)
	Set the output directory for LibRPA results.
procedure	set_restart_from_dir (opts, restart_from_dir)
	Set the directory to read restart checkpoint files from.

Detailed Description

High-level Fortran wrapper for runtime options.

This type provides a Fortran-friendly interface to LibRPA options. Initialize with init() method or call librpa_init_options() before use. For full defaults and support status, see the runtime parameters guide.

Note

Keep these members synchronized with the C LibrpaOptions struct.

Member Function/Subroutine Documentation

◆ init()

procedure librpa_f03::librpaoptions::init

(

class(librpaoptions), intent(inout)

opts

)

Initialize runtime options to default values.

Sets all options to their default settings. Must be called before modifying options and passing to computation functions.

Parameters

[in,out]

opts

Options structure to initialize.

◆ set_output_dir()

procedure librpa_f03::librpaoptions::set_output_dir	(	class(librpaoptions), intent(inout)	opts,
		character(len=*), intent(in)	output_dir )

Set the output directory for LibRPA results.

Parameters

[in,out]	opts	Options structure.
[in]	output_dir	Path to directory for output files.

◆ set_restart_from_dir()

procedure librpa_f03::librpaoptions::set_restart_from_dir	(	class(librpaoptions), intent(inout)	opts,
		character(len=*), intent(in)	restart_from_dir )

Set the directory to read restart checkpoint files from.

Parameters

[in,out]	opts	Options structure.
[in]	restart_from_dir	Path to directory containing restart files.

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

• librpa_f03.f90

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